3-Pyrrolidinecarboxylicacid, 4-(2-chlorophenyl)-, (3S,4R)- (1047651-79-5)

The IUPAC name of (3S,4R)-4-(2-Chlorophenyl)pyrrolidine-3-carboxylic acid is (3S,4R)-4-(2-Chlorophenyl)pyrrolidine-3-carboxylic acid. With the CAS registry number 1047651-79-5, it is also named as 3-Pyrrolidinecarboxylicacid, 4-(2-chlorophenyl)-, (3S,4R)-. In addition, its molecular formula is C₁₁H₁₂ClNO₂ and its molecular weight is 225.67. 

The other characteristics of (3S,4R)-4-(2-Chlorophenyl)pyrrolidine-3-carboxylic acid can be summarized as: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.79; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 57.24 cm³; (15)Molar Volume: 173.1 cm³; (16)Polarizability: 22.69×10^-24cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.303 g/cm³; (19)Flash Point: 185.3 °C; (20)Enthalpy of Vaporization: 66.59 kJ/mol; (21)Boiling Point: 382.8 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)[C@H]2[C@H](c1c(Cl)cccc1)CNC2
(2)InChI:InChI=1/C11H12ClNO2/c12-10-4-2-1-3-7(10)8-5-13-6-9(8)11(14)15/h1-4,8-9,13H,5-6H2,(H,14,15)/t8-,9+/m0/s1
(3)InChIKey:JGQMSOHBYCXLNS-DTWKUNHWBS
(4)Std. InChI:InChI=1S/C11H12ClNO2/c12-10-4-2-1-3-7(10)8-5-13-6-9(8)11(14)15/h1-4,8-9,13H,5-6H2,(H,14,15)/t8-,9+/m0/s1
(5)Std. InChIKey:JGQMSOHBYCXLNS-DTWKUNHWSA-N