4-hydroxy-1-methylpiperidine-4-carboxylic acid

• ChemBase ID: 310535
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C1(C(=O)O)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C7H13NO3/c1-8-4-2-7(11,3-5-8)6(9)10/h11H,2-5H2,1H3,(H,9,10)
• InChIKey: NNNBLIQDYVJBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-methylpiperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-methyl-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 757127-21-2
• MDL Number: MFCD08690201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5182111
• LogD (pH = 7.4): -3.5290096
• Log P: -3.5161018
• Molar Refractivity: 39.8368 cm^3
• Polarizability: 15.618866 Å^3
• Polar Surface Area: 60.77 Å^2