5-{[(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 306557
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1C(=O)CCC1CNCc1ncccc1
• Canonical SMILES: O=C1CCC(N1)CNCc1ccccn1
• InChI: InChI=1S/C11H15N3O/c15-11-5-4-10(14-11)8-12-7-9-3-1-2-6-13-9/h1-3,6,10,12H,4-5,7-8H2,(H,14,15)
• InChIKey: HDRJSSIOEZHGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• Synonyms: (5S)-5-{[(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

Database IDs

• CAS Number: 1177345-94-6
• MDL Number: MFCD09802297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6775048
• LogD (pH = 7.4): -0.94871736
• Log P: -0.29597306
• Molar Refractivity: 56.586 cm^3
• Polarizability: 22.480885 Å^3
• Polar Surface Area: 54.02 Å^2