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2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid tert-butyl ester
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Name

2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid tert-butyl ester

 EINECS N/A
CAS No. 198989-07-0 Density 1.105 g/cm3
PSA 41.57000 LogP 1.23430
Solubility N/A Melting Point 75-77 °C
Formula C10H18N2O2 Boiling Point 276.372 °C at 760 mmHg
Molecular Weight 198.265 Flash Point 120.946 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 198989-07-0 (2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER) Hazard Symbols N/A
Synonyms

2-(tert-Butyloxycarbonyl)-2,5-diazabicyclo[2.2.1]heptane;N-(tert-Butoxycarbonyl)-2,5-diazabicyclo[2.2.1]heptane;tert-Butyl2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;

Article Data 2

2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid tert-butyl ester Synthetic route

2,5-diazabicyclo[2.2.1]heptane dihydrobromide

24424-99-5

di-tert-butyl dicarbonate

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With triethylamine In methanol at -30 - 25℃;200 mg

1'-(5-(4-acetamidopyridin-2-yl)pyrimidin-2-yl)spiro-[cyclopropane-1,3'-indoline]-6'-carboxylic acid

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(1'-(5-(4-acetamidopyridin-2-yl)pyrimidin-2-yl)spiro[cyclopropane-1,3-indolin]-6'-ylcarbonyl)-2,5-diazabicyclo-[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With 4-methyl-morpholine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate In N,N-dimethyl-formamide at 23℃; for 16h;96.5%
5798-75-4

Ethyl 4-bromobenzoate

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(4-(ethoxycarbonyl)phenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 110℃; for 24h;92%
407-25-0

trifluoroacetic anhydride

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl-2-(trifluoroacetyl)-2,5-diazabicyclo[2.2.1]heptane-5-carboxylate

Conditions
ConditionsYield
With triethylamine at 0 - 20℃; for 2.5 - 3.5h;87.2%
109-09-1

2-chloropyridine

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With methanesulfonato(2-dicyclohexylphosphino-2’,6’-di-i-propoxy-1,1’-biphenyl)(2’-methylamino-1,1‘-biphenyl-2-yl)palladium(II); sodium t-butanolate In 1,4-dioxane at 100℃; for 12h; Sealed tube; Inert atmosphere;87%
33252-28-7

6-chloronicotinonitrile

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(5-cyanopyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 1.5h;85%
651340-91-9

3-(5-bromo-2-pyrimidinyl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-{2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With potassium tert-butylate; tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 60℃;84%

9-ethyl-6,6-dimethyl-8-iodo-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C31H34N4O3

Conditions
ConditionsYield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); sodium hexamethyldisilazane In tetrahydrofuran; 1,4-dioxane at 60℃; Inert atmosphere;59%
1211527-74-0

7-chlorothiazolo[5,4-d]pyrimidin-5-amine

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

1435954-40-7

tert-butyl 5-(5-aminothiazolo[5,4-d]pyrimidin-7-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 55℃; for 3h;55.5%
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 55℃; for 3h;55.5%
350-46-9

4-Fluoronitrobenzene

198989-07-0

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

877212-94-7

5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
In acetonitrile at 100℃;52%
Stage #1: 4-Fluoronitrobenzene With potassium carbonate In dimethyl sulfoxide at 20℃; for 0.5h;
Stage #2: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate In dimethyl sulfoxide at 70℃; for 5h;

2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid tert-butyl ester Specification

The 2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid, 1,1-dimethylethyl ester, with the CAS registry number 198989-07-0, has the systematic name tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate. Its molecular formula is C10H18N2O2 and its molecular weight is 198.26. Moreover, it's also named as N-Boc-2,5-diaza-bicyclo[2.2.1]heptane.

Physical properties about 2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.38; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 52.84 cm3; (15)Molar Volume: 179.4 cm3; (16)Polarizability: 20.94×10-24cm3; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 120.9 °C; (20)Enthalpy of Vaporization: 51.49 kJ/mol; (21)Boiling Point: 276.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00482 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CC2NCC1C2
(2)InChI: InChI=1/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
(3)InChIKey: UXAWXZDXVOYLII-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
(5)Std. InChIKey: UXAWXZDXVOYLII-UHFFFAOYSA-N

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