(3S,4R)-4-(2,3-Dichlorophenyl)pyrrolidine-3-carboxylic acid (1049978-56-4)

The (3S,4R)-4-(2,3-Dichlorophenyl)pyrrolidine-3-carboxylic acid, with the CAS registry number 1049978-56-4, has the systematic name of (3S,4R)-4-(2,3-dichlorophenyl)pyrrolidine-3-carboxylic acid. And the molecular formula of the chemical is C₁₁H₁₁Cl₂NO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.16; (8)ACD/KOC (pH 7.4): 1.16; (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: 1.586; (14)Molar Refractivity: 62.13 cm³; (15)Molar Volume: 185 cm³; (16)Polarizability: 24.63×10^-24cm³; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.405 g/cm³; (19)Flash Point: 201.3 °C; (20)Enthalpy of Vaporization: 69.73 kJ/mol; (21)Boiling Point: 409.2 °C at 760 mmHg; (22)Vapour Pressure: 1.98E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1c(Cl)c(Cl)ccc1)CNC2
(2)InChI: InChI=1/C11H11Cl2NO2/c12-9-3-1-2-6(10(9)13)7-4-14-5-8(7)11(15)16/h1-3,7-8,14H,4-5H2,(H,15,16)/t7-,8+/m0/s1
(3)InChIKey: OKWXYXBTTNSUBY-JGVFFNPUBD