-
Name
3-Boc-Amino-1-benzylpyrrolidine-3-carboxylic acid
- EINECS
- CAS No. 1027511-74-5
- Density 1.21 g/cm3
- Solubility
- Melting Point
- Formula C17H24N2O4
- Boiling Point 474.1 °C at 760 mmHg
- Molecular Weight 320.38
- Flash Point 240.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Boc-amino-1-Bn-pyrrolidine-3-carboxylic acid;1-Benzyl-3-Boc-amino-pyrrolidine-3-carboxylic acid;
- PSA 78.87000
- LogP 2.56920
1-Benzyl-3-[(tert-butoxycarbonyl)amino]pyrrolidine-3-carboxylic acid Specification
The 1-Benzyl-3-[(tert-butoxycarbonyl)amino]pyrrolidine-3-carboxylic acid, with the CAS registry number 1027511-74-5, is also known as 1-Benzyl-3-Boc-amino-pyrrolidine-3-carboxylic acid. This chemical's molecular formula is C17H24N2O4 and molecular weight is 320.38. What's more, its IUPAC name is 1-Benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.
Physical properties about 1-Benzyl-3-[(tert-butoxycarbonyl)amino]pyrrolidine-3-carboxylic acid are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): 0.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.35; (8)ACD/KOC (pH 7.4): 2.22; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 78.87 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 86.7 cm3; (15)Molar Volume: 264 cm3; (16)Polarizability: 34.37×10-24 cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 240.5 °C; (20)Enthalpy of Vaporization: 77.68 kJ/mol; (21)Boiling Point: 474.1 °C at 760 mmHg; (22)Vapour Pressure: 8.56E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)NC1(CCN(C1)Cc2ccccc2)C(=O)O
(2) InChI: InChI=1/C17H24N2O4/c1-16(2,3)23-15(22)18-17(14(20)21)9-10-19(12-17)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,22)(H,20,21)
(3) InChIKey: PXFJWKWTINVBAL-UHFFFAOYAI
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