N-(2-aminoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 124463
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN)c1ccccc1
• Canonical SMILES: NCCNC(=O)C1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C13H17N3O2/c14-6-7-15-13(18)10-8-12(17)16(9-10)11-4-2-1-3-5-11/h1-5,10H,6-9,14H2,(H,15,18)
• InChIKey: YZWXDJHHTZUGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
• Synonyms: N-(2-aminoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

Database IDs

• PubChem SID: 162218816
• PubChem CID: 51049009

CALCULATED PROPERTIES

• Acid pKa: 15.56841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.641379
• LogD (pH = 7.4): -2.4476886
• Log P: -0.69957316
• Molar Refractivity: 67.6868 cm^3
• Polarizability: 26.426542 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true