2-methyl-6-oxopiperidine-4-carboxylic acid

• ChemBase ID: 248604
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(=O)NC(CC(C(=O)O)C1)C
• Canonical SMILES: CC1NC(=O)CC(C1)C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-4-2-5(7(10)11)3-6(9)8-4/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)
• InChIKey: PVWXSUOAGYLEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-oxopiperidine-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-oxopiperidine-4-carboxylic acid
• Synonyms: 2-methyl-6-oxopiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164304514
• PubChem CID: 71758536

CALCULATED PROPERTIES

• Acid pKa: 4.315669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7056141
• LogD (pH = 7.4): -3.447252
• Log P: -0.4957211
• Molar Refractivity: 37.5176 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.577

Product Information

• Purity: 95%