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L-Proline, 5-phenyl-, ethyl ester, (5S)- (166941-66-8)

Identification
Name:L-Proline, 5-phenyl-, ethyl ester, (5S)-
Synonyms:L-Proline, 5-phenyl-, ethyl ester, trans-;
CAS:166941-66-8
Molecular Formula: C13H17NO2
Molecular Weight: 219.28
InChI: InChI=1/C13H17NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1
Molecular Structure: (C13H17NO2) L-Proline, 5-phenyl-, ethyl ester, trans-;
Properties
Density:1.079g/cm3
Refractive index:1.52
Specification:

The (2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate, with CAS registry number of 166941-66-8, has the systematic name of ethyl (5S)-5-phenyl-L-prolinate.

Physical properties about this chemical are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.08; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 17.21; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 61.82 cm3; (15)Molar Volume: 203 cm3; (16)Polarizability: 24.5×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 56.05 kJ/mol; (19)Vapour Pressure: 0.00035 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@H]2N[C@H](c1ccccc1)CC2;
(2)InChI: InChI=1/C13H17NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1; (3)InChIKey: BJOUEZQMVVKCPC-RYUDHWBXBD;
(4)Std. InChI: InChI=1S/C13H17NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1;
(5)Std. InChIKey: BJOUEZQMVVKCPC-RYUDHWBXSA-N

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