5-Oxo-1-(2-thiazolyl)-3-pyrrolidinecarboxylic acid (914637-54-0)

The 5-Oxo-1-(2-thiazolyl)-3-pyrrolidinecarboxylic acid, with the CAS registry number 914637-54-0, has the systematic name of 5-oxo-1-thiazol-2-yl-pyrrolidine-3-carboxylic acid. And the molecular formula of the chemical is C₈H₈N₂O₃S.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 98.74 Å²; (10)Index of Refraction: 1.646; (11)Molar Refractivity: 49.171 cm³; (12)Molar Volume: 135.413 cm³; (13)Polarizability: 19.493×10^-24cm³; (14)Surface Tension: 81.228 dyne/cm; (15)Density: 1.567 g/cm³; (16)Flash Point: 214.244 °C; (17)Enthalpy of Vaporization: 72.326 kJ/mol; (18)Boiling Point: 430.64 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1csc(n1)N2CC(CC2=O)C(=O)O
(2)InChI: InChI=1/C8H8N2O3S/c11-6-3-5(7(12)13)4-10(6)8-9-1-2-14-8/h1-2,5H,3-4H2,(H,12,13)
(3)InChIKey: DCYJXQAGAJYLHW-UHFFFAOYAN