3-methoxypiperidin-2-one

• ChemBase ID: 88782
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1CCCC(C1=O)OC
• Canonical SMILES: COC1CCCNC1=O
• InChI: InChI=1S/C6H11NO2/c1-9-5-3-2-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)
• InChIKey: KCQXYISBJUBSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypiperidin-2-one
• IUPAC Traditional name: 3-methoxypiperidin-2-one
• Synonyms: 3-Methoxy-2-oxopiperidine; 3-Methoxypiperidin-2-one

Database IDs

• CAS Number: 25219-59-4
• PubChem SID: 162075689
• PubChem CID: 22996994

CALCULATED PROPERTIES

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.114638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36298004
• LogD (pH = 7.4): -0.36298013
• Log P: -0.36298004
• Molar Refractivity: 33.1023 cm^3
• Polarizability: 12.991205 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant