(3S,4S)-4-(Furan-2-yl)pyrrolidine-3-carboxylic acid (959579-57-8)

The (3S,4S)-4-(Furan-2-yl)pyrrolidine-3-carboxylic acid, with the CAS registry number 959579-57-8, has the systematic name of (3S,4S)-4-furan-2-ylpyrrolidine-3-carboxylic acid. And the molecular formula of the chemical is C₉H₁₁NO₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -2.22; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.68 Å²; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 44.64 cm³; (15)Molar Volume: 143.9 cm³; (16)Polarizability: 17.69×10^-24cm³; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.258 g/cm³; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 63.42 kJ/mol; (21)Boiling Point: 355.8 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H]2CNC[C@H]2c1occc1
(2)InChI: InChI=1/C9H11NO3/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7-/m1/s1
(3)InChIKey: KMTSLALPZKTAJM-RNFRBKRXBI