(2S)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 104579
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: [O-][N+](=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O4/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)14(17)18/h1-4,9H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1
• InChIKey: HGNBEWLBSCSJGV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
• Synonyms: Pyroglutamic acid p-nitroanilide; L-PYROGLUTAMIC ACID p-NITROANILIDE

Database IDs

• CAS Number: 66642-35-1
• MDL Number: MFCD00037884
• PubChem SID: 162092784; 24898348
• PubChem CID: 191812

CALCULATED PROPERTIES

• Acid pKa: 10.400577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4846115
• LogD (pH = 7.4): 0.4842322
• Log P: 0.4846164
• Molar Refractivity: 63.6898 cm^3
• Polarizability: 23.19939 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C