5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 306558
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1C(=O)CCC1CNCc1cnccc1
• Canonical SMILES: O=C1CCC(N1)CNCc1cccnc1
• InChI: InChI=1S/C11H15N3O/c15-11-4-3-10(14-11)8-13-7-9-2-1-5-12-6-9/h1-2,5-6,10,13H,3-4,7-8H2,(H,14,15)
• InChIKey: WFHOXWXXVXPXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one
• Synonyms: (5S)-5-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

Database IDs

• CAS Number: 1177324-22-9
• MDL Number: MFCD09802298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3083332
• LogD (pH = 7.4): -1.7112246
• Log P: -0.37744495
• Molar Refractivity: 57.1082 cm^3
• Polarizability: 22.480053 Å^3
• Polar Surface Area: 54.02 Å^2