Name: (3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SKU: 884048-45-7

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Basic Information

Molecular Structure:
CAS No.:	884048-45-7
Name:	(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
Article Data:	4

Formula:	C₁₆H₂₁NO₄
Molecular Weight:	291.347
Synonyms:	trans-1-Boc-4-phenyl-3-pyrrolidinecarboxylic acid;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;
Density:	1.196 g/cm³
Boiling Point:	441.5 °C at 760 mmHg
Flash Point:	220.8 °C
PSA:	66.84000
LogP:	2.65960

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Specification

The (3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid, with the CAS registry number 884048-45-7, is also called trans-1-Boc-4-phenyl-3-pyrrolidinecarboxylic acid. And the molecular formula of this chemical is C₁₆H₂₁NO₄.

The physical properties of (3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid are as followings: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 3.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35.42; (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.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2C[C@@H](c1ccccc1)[C@H](C(=O)O)C2
(2)InChI: InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
(3)InChIKey: KEWYECRQALNJJM-QWHCGFSZBO