1,2-Pyrrolidinedicarboxylicacid, 5-phenyl-, 1-(1,1-dimethylethyl) ester, (2S,5R)- (221352-49-4)

The systematic name of Boc-(2S,5R)-5-Phenylpyrrolidine-2-carboxylic acid is (5R)-1-(tert-butoxycarbonyl)-5-phenyl-L-proline. With the CAS registry number 221352-49-4, it is also named as 1,2-Pyrrolidinedicarboxylicacid, 5-phenyl-, 1-(1,1-dimethylethyl) ester, (2S,5R)-. The product should be stored at -15 °C. In addition, its molecular formula is C₁₆H₂₁NO₄ and its molecular weight is 291.35. 

The other characteristics of Boc-(2S,5R)-5-Phenylpyrrolidine-2-carboxylic acid can be summarized as: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): -1.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.62; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 77.37 cm³; (15)Molar Volume: 243.3 cm³; (16)Polarizability: 30.67×10^-24cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.196 g/cm³; (19)Flash Point: 220.8 °C; (20)Enthalpy of Vaporization: 73.65 kJ/mol; (21)Boiling Point: 441.5 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N2[C@@H](c1ccccc1)CC[C@H]2C(=O)O
(2)InChI:InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
(3)InChIKey:ADTXMICUZGOWDF-OLZOCXBDBH
(4)Std. InChI:InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
(5)Std. InChIKey:ADTXMICUZGOWDF-OLZOCXBDSA-N