Name: Carbamic acid, [(3S)-5-oxo-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI)
SKU: 672883-23-7

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Basic Information

Molecular Structure:
CAS No.:	672883-23-7
Name:	Carbamic acid, [(3S)-5-oxo-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI)

Formula:	C₉H₁₆N₂O₃
Molecular Weight:	200.238
Synonyms:	2-Methyl-2-propanyl [(3S)-5-oxo-3-pyrrolidinyl]carbamate;
Density:	1.138 g/cm³
Boiling Point:	394.033 °C at 760 mmHg
Flash Point:	192.105 °C
PSA:	67.43000
LogP:	1.11930

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Specification

The Carbamic acid, [(3S)-5-oxo-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI), with the CAS registry number 672883-23-7, is also known as (S)-tert-Butyl 5-oxopyrrolidin-3-ylcarbamate. It belongs to the product category of N-BOC. This chemical's molecular formula is C₉H₁₆N₂O₃ and molecular weight is 200.23. What's more, its systematic name is called 2-Methyl-2-propanyl [(3S)-5-oxo-3-pyrrolidinyl]carbamate.

Physical properties about this chemical are: (1)ACD/LogP: -0.715; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 9.73; (8)ACD/KOC (pH 7.4): 9.73; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 50.931 cm³; (15)Molar Volume: 175.895 cm³; (16)Polarizability: 20.191×10^-24cm³; (17)Surface Tension: 39.99 dyne/cm; (18)Density: 1.138 g/cm³; (19)Flash Point: 192.105 °C; (20)Enthalpy of Vaporization: 64.4 kJ/mol; (21)Boiling Point: 394.033 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N[C@H]1CC(=O)NC1
(2) InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-7(12)10-5-6/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)/t6-/m0/s1
(3) InChIKey: PFHVTCWJHBHEFA-LURJTMIESA-N