(3S,4R)-4-(3,4-Dimethoxyphenyl)pyrrolidine-3-carboxylic acid (1049980-11-1)

The (3S,4R)-4-(3,4-Dimethoxyphenyl)pyrrolidine-3-carboxylic acid, with the CAS registry number 1049980-11-1, is also known as 3-Pyrrolidinecarboxylic acid, 4-(3,4-dimethoxyphenyl)-, (3S,4R)-. This chemical's molecular formula is C₁₃H₁₇NO₄ and formula weight is 251.28. What's more, its systematic name is called (3S,4R)-4-(3,4-Dimethoxyphenyl)pyrrolidine-3-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.64; (4)ACD/LogD (pH 7.4): -1.64; (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: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 65.7 cm³; (15)Molar Volume: 209.1 cm³; (16)Surface Tension: 43.7 dyne/cm; (17)Density: 1.201 g/cm³; (18)Flash Point: 211.1 °C; (19)Enthalpy of Vaporization: 71.69 kJ/mol; (20)Boiling Point: 425.4 °C at 760 mmHg; (21)Vapour Pressure: 5.38E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1cc(OC)c(OC)cc1)CNC2
(2)InChI: InChI=1/C13H17NO4/c1-17-11-4-3-8(5-12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m0/s1
(3)InChIKey: ZBPIXKKRVLZQIU-VHSXEESVBW