(3S,4R)-4-o-Tolylpyrrolidine-3-carboxylic acid (1047651-73-9)

The (3S,4R)-4-o-Tolylpyrrolidine-3-carboxylic acid with the CAS number 1047651-73-9 is also called 3-Pyrrolidinecarboxylicacid, 4-(2-methylphenyl)-, (3S,4R)-. Both the systematic name and IUPAC name are (3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid. Its molecular formula is C₁₂H₁₅NO₂. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the (3S,4R)-4-o-Tolylpyrrolidine-3-carboxylic acid are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.92; (4)ACD/LogD (pH 7.4): -0.92; (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: 1.557; (14)Molar Refractivity: 57.17 cm³; (15)Molar Volume: 177.4 cm³; (16)Polarizability: 22.66×10^-24cm³; (17)Surface Tension: 44.7 dyne/cm; (18)Enthalpy of Vaporization: 67.26 kJ/mol; (19)Vapour Pressure: 9.9×10^-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1c(cccc1)C)CNC2
(2)InChI: InChI=1/C12H15NO2/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
(3)InChIKey: PLUOWDZCCZMKBL-WDEREUQCBZ