3-methylpiperidine-3-carboxylic acid

• ChemBase ID: 309647
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(C(=O)O)(CNCCC1)C
• Canonical SMILES: OC(=O)C1(C)CCCNC1
• InChI: InChI=1S/C7H13NO2/c1-7(6(9)10)3-2-4-8-5-7/h8H,2-5H2,1H3,(H,9,10)
• InChIKey: DEMOKNSWMVAJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 3-methylpiperidine-3-carboxylic acid
• Synonyms: 3-methyl-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 116140-49-9
• MDL Number: MFCD12024776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8870163
• LogD (pH = 7.4): -1.8796973
• Log P: -1.8796074
• Molar Refractivity: 37.4223 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2