1-methyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 58679
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1C(=O)N(CC(C1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)C
• InChI: InChI=1S/C7H11NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: FMLCUICPLLRLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-Methyl-6-oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 22540-51-8
• MDL Number: MFCD09701684
• PubChem SID: 162063442
• PubChem CID: 25247731

CALCULATED PROPERTIES

• Acid pKa: 4.3049364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7526398
• LogD (pH = 7.4): -3.4921088
• Log P: -0.5327126
• Molar Refractivity: 37.8415 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false