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| CAS No.: | 178172-26-4 |
|---|---|
| Name: | (S)-1-Boc-2,3-dihydro-2-pyrrolecarboxylic acid ethyl ester |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C12H19NO4 |
| Molecular Weight: | 241.287 |
| Synonyms: | 1H-Pyrrole-1,2-dicarboxylicacid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-ethyl ester, (S)-;1-tert-butyl 2-ethyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate;1H-Pyrrole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)-; |
| Density: | 1.126 g/cm3 |
| Boiling Point: | 315.631 °C at 760 mmHg |
| Flash Point: | 144.689 °C |
| PSA: | 55.84000 |
| LogP: | 2.01050 |
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Specification
The 1H-Pyrrole-1,2-dicarboxylicacid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)-, with the CAS registry number 178172-26-4, has the systematic name of 1-tert-butyl 2-ethyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate. And the molecular formula of the chemical is C12H19NO4.
The characteristics of 1H-Pyrrole-1,2-dicarboxylicacid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)- are as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 152; (8)ACD/KOC (pH 7.4): 152; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 62.015 cm3; (15)Molar Volume: 214.372 cm3; (16)Polarizability: 24.585×10-24cm3; (17)Surface Tension: 40.353 dyne/cm; (18)Density: 1.126 g/cm3; (19)Flash Point: 144.689 °C; (20)Enthalpy of Vaporization: 55.689 kJ/mol; (21)Boiling Point: 315.631 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1\C=C/C[C@H]1C(=O)OCC
(2)InChI: InChI=1/C12H19NO4/c1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4/h6,8-9H,5,7H2,1-4H3/t9-/m0/s1
(3)InChIKey: AZVLZXHTXUIWRZ-VIFPVBQEBV