3-Pyrrolidinecarboxylicacid, 4-(3-chlorophenyl)-, (3S,4R)- (1047651-80-8)

The (3S,4R)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylic acid, with the cas registry number of 1047651-80-8, is also known as Trans-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid. This chemical's molecular formula is C₁₁H₁₂ClNO₂ and formula weight is 225.67. What's more, both its IUPAC name and systematic name are the same which is called (3S,4R)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylic acid.

Physical properties about this chemical are: (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)Surface Tension: 48.9 dyne/cm; (17)Density: 1.303 g/cm³; (18)Flash Point: 195.1 °C; (19)Enthalpy of Vaporization: 68.51 kJ/mol; (20)Boiling Point: 399 °C at 760 mmHg; (21)Vapour Pressure: 4.4E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(C(CN1)C(=O)O)C2=CC(=CC=C2)Cl;
(2)Isomeric SMILES: C1[C@H]([C@@H](CN1)C(=O)O)C2=CC(=CC=C2)Cl;
(3)InChI: InChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1;
(4)InChIKey: BJGWYFRCQPUPCO-VHSXEESVSA-N.