(3S)-3-(benzylamino)piperidin-2-one

• ChemBase ID: 64898
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1CCC[C@@H](C1=O)NCc1ccccc1
• Canonical SMILES: O=C1NCCC[C@@H]1NCc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-12-11(7-4-8-13-12)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,13,15)/t11-/m0/s1
• InChIKey: SOCKNRAACONBPT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(benzylamino)piperidin-2-one
• IUPAC Traditional name: (3S)-3-(benzylamino)piperidin-2-one
• Synonyms: Benzyl (S)-2-oxopiperidin-3-ylcarbamate

Database IDs

• CAS Number: 141136-42-7
• MDL Number: MFCD14525450
• PubChem SID: 162030637
• PubChem CID: 56776977

CALCULATED PROPERTIES

• Acid pKa: 14.54405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7246003
• LogD (pH = 7.4): -0.03650421
• Log P: 1.0440651
• Molar Refractivity: 59.3958 cm^3
• Polarizability: 23.383406 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%