(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

• ChemBase ID: 104552
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: [O-][N+](=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/t10-/m0/s1
• InChIKey: JWXPYNYNEUYKOW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
• Synonyms: L-PROLINE p-NITROANILIDE TRIFLUOROACETIC ACID SALT

Database IDs

• CAS Number: 108321-19-3
• PubChem SID: 162091848
• PubChem CID: 7408106

CALCULATED PROPERTIES

• Acid pKa: 12.697484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8840466
• LogD (pH = 7.4): -0.73189837
• Log P: 1.2771447
• Molar Refractivity: 63.6663 cm^3
• Polarizability: 23.432072 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• Storage Condition: 2-8°C, Desiccate

DETAILS

MP Biomedicals - 02156381

Trifluoroacetic Acid Salt