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500789-04-8

Basic Information
CAS No.: 500789-04-8
Name: Benzenepropanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-,(bR)-
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 500789-04-8 (Benzenepropanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-,(bR)-)
Formula: C14H18FNO4
Molecular Weight: 283.3
Synonyms: Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid;(R)-3-(m-Fluorophenyl)-beta-alanine;(R)-3-tert-Butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid;
EINECS: N/A
Density: 1.214 g/cm3
Melting Point: N/A
Boiling Point: 422.1 °C at 760 mmHg
Flash Point: 209.1 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 75.63000
LogP: 3.25710
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  • Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid

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    Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid

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Specification

The IUPAC name of Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid is (3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. With the CAS registry number 500789-04-8, it is also named as (R)-3-tert-Butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid. In addition, its molecular formula is C14H18FNO4 and molecular weight is 283.29.

The other characteristics of Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid can be summarized as: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 2.96; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 70.49 cm3; (15)Molar Volume: 233.2 cm3; (16)Polarizability: 27.94×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.214 g/cm3; (19)Flash Point: 209.1 °C; (20)Enthalpy of Vaporization: 71.29 kJ/mol; (21)Boiling Point: 422.1 °C at 760 mmHg; (22)Vapour Pressure: 7.03E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1cc(ccc1)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(3)InChIKey: IQPQPXUDXQDVMK-LLVKDONJBP
(4)Std. InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(5)Std. InChIKey: IQPQPXUDXQDVMK-LLVKDONJSA-N