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Cas Database |
| Name |
tert-Butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate |
EINECS | 615-204-0 |
| CAS No. | 709031-38-9 | Density | 1.188 g/cm3 |
| PSA | 73.62000 | LogP | 2.08240 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C10H16N2O3 | Boiling Point | 386.461 °C at 760 mmHg |
| Molecular Weight | 212.249 | Flash Point | 187.525 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Methyl-2-propanyl (2S)-2-carbamoyl-2,3-dihydro-1H-pyrrole-1-carboxylate; |
Article Data | 9 |
tert-Butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate Synthetic route
- 178172-26-4
(5S)-4,5-dihydro-1H-pyrrol-1,5-dicarboxylic acid [1-(1,1-dimethylethyl)] 5-ethyl ester
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| With sodium isopropylate; formamide In diethyl ether at 20℃; for 2.16667h; Solvent; Temperature; Cooling with ice; | 93% |
| With Candida antarctica lipase B; ammonium carbamate; Ascarite; calcium chloride at 50℃; for 72h; Product distribution; Kinetics; Further Variations:; Reagents; Temperatures; | 81% |
| Multi-step reaction with 2 steps 1: water; lithium hydroxide / ethanol 2: ammonia; N-ethyl-N,N-diisopropylamine; methanesulfonyl chloride / tetrahydrofuran View Scheme |
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Stage #1: N-BOC dehydroproline DIPEA With methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -25 - -20℃; for 2h; Stage #2: With ammonia In tetrahydrofuran at 0 - 20℃; for 3h; | 90% |
- 709031-37-8
(S)-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid diisopropylethylamine salt
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Stage #1: (S)-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid diisopropylethylamine salt With methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -20 - 0℃; for 3h; Stage #2: With ammonium carbonate In tetrahydrofuran at 0 - 20℃; | 90% |
| With ammonia; methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran | 1.5 g |
- 90104-21-5
1-(tert-butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Stage #1: 1-(tert-butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid With methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -25 - -20℃; for 2h; Large scale; Stage #2: With ammonia In tetrahydrofuran at 0 - 20℃; for 3h; Large scale; | 90% |
| With 4-methyl-morpholine; ammonia; methanesulfonyl chloride at -15 - -8℃; | 359.7 g |
- 3945-69-5
4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride
A
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium dihydrogenphosphate; ammonium chloride at 20℃; for 4h; pH=6.20; Conversion of starting material; | A 87% B 12% |
- 178172-26-4
(5S)-4,5-dihydro-1H-pyrrol-1,5-dicarboxylic acid [1-(1,1-dimethylethyl)] 5-ethyl ester
A
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| With sodium methylate; formamide In methanol at 20℃; for 4.5h; |
- 24424-99-5
di-tert-butyl dicarbonate
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: dmap 2: lithium triethylborohydride / toluene / -70 - -60 °C 3: dmap; trifluoroacetic anhydride; N-ethyl-N,N-diisopropylamine 4: water; lithium hydroxide / ethanol 5: ammonia; N-ethyl-N,N-diisopropylamine; methanesulfonyl chloride / tetrahydrofuran View Scheme | |
| Multi-step reaction with 4 steps 1.1: dmap / toluene / 3 h / 25 °C / Large scale 2.1: lithium triethylborohydride / toluene; tetrahydrofuran / 0.5 h / -45 °C / Large scale 2.2: 3 h / 25 °C / Large scale 3.1: lithium hydroxide monohydrate / water; ethanol / 2 h / 25 °C / Large scale 4.1: methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 2 h / -25 - -20 °C / Large scale 4.2: 3 h / 0 - 20 °C / Large scale View Scheme |
- 194594-23-5
5-hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-ethyl ester
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: dmap; trifluoroacetic anhydride; N-ethyl-N,N-diisopropylamine 2: water; lithium hydroxide / ethanol 3: ammonia; N-ethyl-N,N-diisopropylamine; methanesulfonyl chloride / tetrahydrofuran View Scheme |
- 144978-35-8, 144978-12-1
(S)-ethyl N-tert-butoxycarbonylpyroglutamate
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: lithium triethylborohydride / toluene / -70 - -60 °C 2: dmap; trifluoroacetic anhydride; N-ethyl-N,N-diisopropylamine 3: water; lithium hydroxide / ethanol 4: ammonia; N-ethyl-N,N-diisopropylamine; methanesulfonyl chloride / tetrahydrofuran View Scheme | |
| Multi-step reaction with 3 steps 1.1: lithium triethylborohydride / toluene; tetrahydrofuran / 0.5 h / -45 °C / Large scale 1.2: 3 h / 25 °C / Large scale 2.1: lithium hydroxide monohydrate / water; ethanol / 2 h / 25 °C / Large scale 3.1: methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 2 h / -25 - -20 °C / Large scale 3.2: 3 h / 0 - 20 °C / Large scale View Scheme |
- 7149-65-7
ethyl (S)-pyroglutamate
- 709031-38-9
(5S)-5-aminocarbonyl-4,5-dihydro-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: dmap 2: lithium triethylborohydride / toluene / -70 - -60 °C 3: dmap; trifluoroacetic anhydride; N-ethyl-N,N-diisopropylamine 4: water; lithium hydroxide / ethanol 5: ammonia; N-ethyl-N,N-diisopropylamine; methanesulfonyl chloride / tetrahydrofuran View Scheme | |
| Multi-step reaction with 4 steps 1.1: dmap / toluene / 3 h / 25 °C / Large scale 2.1: lithium triethylborohydride / toluene; tetrahydrofuran / 0.5 h / -45 °C / Large scale 2.2: 3 h / 25 °C / Large scale 3.1: lithium hydroxide monohydrate / water; ethanol / 2 h / 25 °C / Large scale 4.1: methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 2 h / -25 - -20 °C / Large scale 4.2: 3 h / 0 - 20 °C / Large scale View Scheme |
tert-Butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate Specification
The 1H-Pyrrole-1-carboxylic acid, 2-(aminocarbonyl)-2,3-dihydro-,1,1-dimethylethyl ester, (2S)-, with the CAS registry number 709031-38-9, is also known as 2-Methyl-2-propanyl (2S)-2-carbamoyl-2,3-dihydro-1H-pyrrole-1-carboxylate. This chemical's molecular formula is C10H16N2O3 and molecular weight is 212.25. What's more, its IUPAC name is called tert-Butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate.
Physical properties about 1H-Pyrrole-1-carboxylic acid, 2-(aminocarbonyl)-2,3-dihydro-,1,1-dimethylethyl ester, (2S)- are: (1)ACD/LogP: -0.463; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 13.34 ; (8)ACD/KOC (pH 7.4): 13.34; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.63 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 54.54 cm3; (15)Molar Volume: 178.674 cm3; (16) Polarizability: 21.621×10-24cm3; (17)Surface Tension: 47.702 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 187.525 °C; (20)Enthalpy of Vaporization: 63.54 kJ/mol; (21)Boiling Point: 386.461 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N1\C=C/C[C@H]1C(=O)N
(2) InChI: InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h4,6-7H,5H2,1-3H3,(H2,11,13)/t7-/m0/s1
(3) InChIKey: ZDKSDALJIXEHOP-ZETCQYMHSA-N
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