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709031-43-6

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CAS No.: 709031-43-6
Name: N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamic acid 1,1-dimethylethyl ester
Article Data: 15
Molecular Structure:
Molecular Structure of 709031-43-6 (N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamic acid 1,1-dimethylethyl ester)
Formula: C23H33N3O4
Molecular Weight: 415.533
Synonyms: 查看更多英文别名"> Boc-saxagliptin;tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7S)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamate;N-[(1S)-2-[(1S,3S,5S)-3-CYANO-2-AZABICYCLO[3.1.0]HEX-2-YL]-1-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1-YL)-2-OXOETHYL]CARBAMIC ACID 1,1-DIMETHYLETHYL ESTER;[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxy-tricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-carbamic acid 1,1-dimethyl-ethyl ester;(1S,3S,5S)-2-[(2S)-2-[(1,1-dimethoxy)carbonyl]amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(S)-N-Boc-3-hydroxyadamantylglycine-L-cis-4,5-methanoprolinenitrile;查看更多英文别名
EINECS: 687-691-8
Density: 1.292 g/cm3
Boiling Point: 624.716 °C at 760 mmHg
Flash Point: 331.617 °C
PSA: 106.15000
LogP: 2.86628
Related products
Synthetic route

(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

Na(1+)*C17H26NO5(1-)

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Stage #1: Na(1+)*C17H26NO5(1-) With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate In ethyl acetate; acetonitrile at 20℃; for 5h;
Stage #2: (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile In ethyl acetate; acetonitrile at 20℃; for 2h; Reagent/catalyst;		97.9%
361442-01-5

tert-butyl [(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13'7]dec-1-yl)-2-oxoethyl]carbamate

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Stage #1: tert-butyl [(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13'7]dec-1-yl)-2-oxoethyl]carbamate With pyridine; trifluoroacetic anhydride In tetrahydrofuran for 1h;
Stage #2: With potassium hydroxide In methanol at 20℃; for 18h;		92%
Stage #1: tert-butyl [(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13'7]dec-1-yl)-2-oxoethyl]carbamate With triethylamine In ethyl acetate at 5 - 25℃; for 0.666667h;
Stage #2: With trifluoroacetic anhydride In ethyl acetate at 20℃; for 2h;		92.3%
Stage #1: tert-butyl [(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13'7]dec-1-yl)-2-oxoethyl]carbamate With pyridine; trifluoroacetic anhydride In tetrahydrofuran at 0℃; for 1.5h;
Stage #2: With potassium carbonate In tetrahydrofuran; methanol at 20 - 25℃; pH=> 10;		89%
929106-57-0

(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile 4-methylbenzenesulfonate

(S)-N-boc-(3-hydroxyadamantan-1-yl)glycine succinimide ester

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 20℃; for 2h;77%
361442-00-4

(αS)-α-[[(1,1-dimethylethoxy)carbonyl]-amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
2.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
2.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1.1: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; 4-methyl-morpholine / ethyl acetate; acetic acid butyl ester / 17.5 h / 0 °C / Inert atmosphere
2.1: trifluoroacetic anhydride; pyridine / tetrahydrofuran / 1.5 h / 0 °C
2.2: 20 - 25 °C / pH > 10
View Scheme
Multi-step reaction with 2 steps
1.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / ethyl acetate; acetonitrile / 3 h
2.1: trifluoroacetic anhydride; pyridine / tetrahydrofuran / 0.5 h / 0 °C
2.2: 18 h / 20 °C
View Scheme
361441-95-4

(S)-2-(adamantan-1-yl)-2-(((R)-2-hydroxy-1-phenylethyl)amino)acetonitrile

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: 78 percent / aq. HCl; AcOH / 18 h / 80 °C
2.1: H2; AcOH / Pd(OH)2/C / methanol / 18 h / 2585.74 Torr
3.1: 4.07 g / K2CO3 / dimethylformamide / 19 h
4.1: 51 percent / KMnO4; aq. KOH / 1.5 h / 60 - 90 °C
5.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
6.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
6.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
Multi-step reaction with 6 steps
1.1: hydrogenchloride; water / acetic acid / 80 °C
2.1: hydrogen; palladium 10% on activated carbon / acetic acid
3.1: triethylamine / methanol
4.1: potassium permanganate; potassium hydroxide / 90 °C
5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / ethyl acetate; acetonitrile / 3 h
6.1: trifluoroacetic anhydride; pyridine / tetrahydrofuran / 0.5 h / 0 °C
6.2: 18 h / 20 °C
View Scheme

(R)-N-((S)-(adamantan-1-yl)(carboxy)methyl)-2-hydroxy-1-phenylethan-1-ammonium chloride

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: H2; AcOH / Pd(OH)2/C / methanol / 18 h / 2585.74 Torr
2.1: 4.07 g / K2CO3 / dimethylformamide / 19 h
3.1: 51 percent / KMnO4; aq. KOH / 1.5 h / 60 - 90 °C
4.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
5.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
5.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
Multi-step reaction with 5 steps
1.1: hydrogen; palladium 10% on activated carbon / acetic acid
2.1: triethylamine / methanol
3.1: potassium permanganate; potassium hydroxide / 90 °C
4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / ethyl acetate; acetonitrile / 3 h
5.1: trifluoroacetic anhydride; pyridine / tetrahydrofuran / 0.5 h / 0 °C
5.2: 18 h / 20 °C
View Scheme
770-71-8

1-adamantanemethanol

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: 98 percent / oxalyl chloride; DMSO; Et3N / CH2Cl2 / 1 h / -78 °C
2.1: 65 percent / NaHSO3 / H2O; methanol / 16 h / Heating
3.1: 78 percent / aq. HCl; AcOH / 18 h / 80 °C
4.1: H2; AcOH / Pd(OH)2/C / methanol / 18 h / 2585.74 Torr
5.1: 4.07 g / K2CO3 / dimethylformamide / 19 h
6.1: 51 percent / KMnO4; aq. KOH / 1.5 h / 60 - 90 °C
7.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
8.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
8.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
828-51-3

1-Adamantanecarboxylic acid

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 10 steps
1.1: 100 percent / diethyl ether; hexane; methanol / 3 h / 20 °C
2.1: 96 percent / LiAlH4 / tetrahydrofuran / 1.5 h / 0 - 20 °C
3.1: 98 percent / oxalyl chloride; DMSO; Et3N / CH2Cl2 / 1 h / -78 °C
4.1: 65 percent / NaHSO3 / H2O; methanol / 16 h / Heating
5.1: 78 percent / aq. HCl; AcOH / 18 h / 80 °C
6.1: H2; AcOH / Pd(OH)2/C / methanol / 18 h / 2585.74 Torr
7.1: 4.07 g / K2CO3 / dimethylformamide / 19 h
8.1: 51 percent / KMnO4; aq. KOH / 1.5 h / 60 - 90 °C
9.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
10.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
10.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
Multi-step reaction with 10 steps
1.1: sulfuric acid; nitric acid; water / -5 - 1 °C
2.1: sodium tetrahydroborate / tetrahydrofuran / 2.5 h / 0 - 31 °C
2.2: 14.5 h / 0 - 30 °C
2.3: 1 h / 0 - 10 °C
3.1: potassium bromide; sodium hydrogencarbonate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hypochlorite / dichloromethane; water / 0 - 5 °C
4.1: sodium hydrogensulfite / water / 0.17 h / 0 - 2 °C
5.1: water / 0.17 h / 0 - 2 °C
5.2: 14.5 h / -4 - 80 °C
6.1: hydrogenchloride; water / 1 h / 24 - 80 °C
6.2: 12 h / 80 - 82 °C
7.1: acetic acid; palladium(II) hydroxide; hydrogen / methanol / 5 h / 48 - 52 °C / 2625.26 - 3000.3 Torr
8.1: potassium carbonate; water / tetrahydrofuran / 0.17 h / 3 - 10 °C
8.2: 2.08 h / 3 - 26 °C
8.3: 12 h / 40 °C
9.1: benzotriazol-1-ol / dichloromethane / 0.08 h / -5 - 0 °C
9.2: 15.5 h / -7 - 10 °C
10.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 6.33 h / -3 - 15 °C
10.2: 7 - 15 °C / pH 10 - 10.5
View Scheme
2094-74-8

1-Adamantanecarbaldehyde

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: 65 percent / NaHSO3 / H2O; methanol / 16 h / Heating
2.1: 78 percent / aq. HCl; AcOH / 18 h / 80 °C
3.1: H2; AcOH / Pd(OH)2/C / methanol / 18 h / 2585.74 Torr
4.1: 4.07 g / K2CO3 / dimethylformamide / 19 h
5.1: 51 percent / KMnO4; aq. KOH / 1.5 h / 60 - 90 °C
6.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
7.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
7.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
Multi-step reaction with 7 steps
1.1: sodium hydrogensulfite / 0 - 60 °C
2.1: hydrogenchloride; water / acetic acid / 80 °C
3.1: hydrogen; palladium 10% on activated carbon / acetic acid
4.1: triethylamine / methanol
5.1: potassium permanganate; potassium hydroxide / 90 °C
6.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / ethyl acetate; acetonitrile / 3 h
7.1: trifluoroacetic anhydride; pyridine / tetrahydrofuran / 0.5 h / 0 °C
7.2: 18 h / 20 °C
View Scheme
711-01-3

methyl adamantane-1-carboxylate

709031-43-6

3-cyano-(αS)-α-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-β-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid 1,1-dimethylethyl ester

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1.1: 96 percent / LiAlH4 / tetrahydrofuran / 1.5 h / 0 - 20 °C
2.1: 98 percent / oxalyl chloride; DMSO; Et3N / CH2Cl2 / 1 h / -78 °C
3.1: 65 percent / NaHSO3 / H2O; methanol / 16 h / Heating
4.1: 78 percent / aq. HCl; AcOH / 18 h / 80 °C
5.1: H2; AcOH / Pd(OH)2/C / methanol / 18 h / 2585.74 Torr
6.1: 4.07 g / K2CO3 / dimethylformamide / 19 h
7.1: 51 percent / KMnO4; aq. KOH / 1.5 h / 60 - 90 °C
8.1: 85 percent / EDAC; HOBT; TEA / dimethylformamide / 20 °C
9.1: pyridine; trifluoroacetic anhydride / tetrahydrofuran / 1 h
9.2: 92 percent / aq. KOH / methanol / 18 h / 20 °C
View Scheme
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Specification

The N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamic acid 1,1-dimethylethyl ester, with CAS registry number 709031-43-6, has the systematic name of tert-Butyl [(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate. And the chemical formula of this chemical is C23H33N3O4.

Physical properties of N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamic acid 1,1-dimethylethyl ester: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.204; (6)ACD/BCF (pH 7.4): 10.203; (7)ACD/KOC (pH 5.5): 183.526; (8)ACD/KOC (pH 7.4): 183.507; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 102.66 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 109.211 cm3; (15)Molar Volume: 321.719 cm3; (16)Polarizability: 43.294×10-24cm3; (17)Surface Tension: 59.16 dyne/cm; (18)Density: 1.292 g/cm3; (19)Flash Point: 331.617 °C; (20)Enthalpy of Vaporization: 106.036 kJ/mol; (21)Boiling Point: 624.716 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H](C[C@H]2[C@@H]1C2)C#N)C34CC5CC(C3)CC(C5)(C4)O
(2)InChI: InChI=1/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)/t13?,14?,15-,16+,17+,18-,22?,23?/m1/s1
(3)InChIKey: DZEAFYQJPRVNIQ-FPXKHEBGBN
(4)Std. InChI: InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)/t13?,14?,15-,16+,17+,18-,22?,23?/m1/s1
(5)Std. InChIKey: DZEAFYQJPRVNIQ-FPXKHEBGSA-N