Basic information
- Name:
1,2-Pyrrolidinedicarboxylicacid, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
- Superlist Name:
- Boc-L-Proline-methyl ester
- CAS No.:
59936-29-7
- Molecular Structure:
- Formula:
- C11H19NO4
- Molecular Weight:
- 229.27
- Synonyms:
- 1,2-Pyrrolidinedicarboxylicacid, 1-(1,1-dimethylethyl) 2-methyl ester, (S)-;Methyl(2S)-N-(tert-butoxycarbonyl)pyrrolidine-2-carboxylate;N-BOC-L-proline methylester;N-tert-Butoxycarbonyl-L-proline methyl ester;N-tert-Butoxycarbonylproline methyl ester;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;
- Density:
- 1.12 g/cm3
- Boiling Point:
- 288.6 °C at 760 mmHg
- Flash Point:
- 128.3 °C
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Specification
The Boc-L-Proline-methyl ester, with the CAS registry number 59936-29-7, has the systematic of 1-tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate. It belongs to the following product categories: Pyrrole & Pyrrolidine & Pyrroline; Amino Acids; Heterocyclic Building Blocks. And the molecular formula of the chemical is C11H19NO4.
The characteristics of Boc-L-Proline-methyl ester are as followings: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.53; (6)ACD/BCF (pH 7.4): 3.53; (7)ACD/KOC (pH 5.5): 85.8; (8)ACD/KOC (pH 7.4): 85.8; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 57.77 cm3; (15)Molar Volume: 204.5 cm3; (16)Polarizability: 22.9×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 128.3 °C; (20)Enthalpy of Vaporization: 52.78 kJ/mol; (21)Boiling Point: 288.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00232 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)OC
(2)InChI: InChI=1/C11H19NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h8H,5-7H2,1-4H3
(3)InChIKey: WVDGSSCWFMSRHN-UHFFFAOYAV