-
Name
tert-Butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate
- EINECS 1592732-453-0
- CAS No. 81658-25-5
- Article Data2
- CAS DataBase
- Density 1.182g/cm3
- Solubility
- Melting Point
- Formula C10H17NO4
- Boiling Point 370.861 °C at 760 mmHg
- Molecular Weight 215.249
- Flash Point 178.09 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-Pyrrolidinecarboxylicacid, 2-(hydroxymethyl)-5-oxo-, 1,1-dimethylethyl ester, (S)-;tert-Butyl(2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;
- PSA 66.84000
- LogP 0.84270
tert-Butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate Specification
The tert-Butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate, with CAS registry number 81658-25-5, has the systematic name of tert-butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate. And the chemical formula of this chemical is C10H17NO4.
Physical properties of tert-Butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate: (1)ACD/LogP: 0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 7; (6)ACD/KOC (pH 7.4): 7; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 66.84 Å2; (11)Index of Refraction: 1.496; (12)Molar Refractivity: 53.187 cm3; (13)Molar Volume: 182.028 cm3; (14)Polarizability: 21.085×10-24cm3; (15)Surface Tension: 44.156 dyne/cm; (16)Enthalpy of Vaporization: 71.488 kJ/mol; (17)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)N1C(=O)CC[C@H]1CO
(2)InChI: InChI=1/C10H17NO4/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h7,12H,4-6H2,1-3H3/t7-/m0/s1
(3)InChIKey: NYYVBJAPYGKIEN-ZETCQYMHBD
(4)Std. InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h7,12H,4-6H2,1-3H3/t7-/m0/s1
(5)Std. InChIKey: NYYVBJAPYGKIEN-ZETCQYMHSA-N
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