N-(2-aminoethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 124543
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN)Cc1ccccc1
• Canonical SMILES: NCCNC(=O)C1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C14H19N3O2/c15-6-7-16-14(19)12-8-13(18)17(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,15H2,(H,16,19)
• InChIKey: DEZOBKXARDOVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218896
• PubChem CID: 51043344

CALCULATED PROPERTIES

• Acid pKa: 15.728791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5748646
• LogD (pH = 7.4): -2.3811743
• Log P: -0.6330585
• Molar Refractivity: 72.5218 cm^3
• Polarizability: 28.274904 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true