3-(1-methylpiperidin-2-yl)propanoic acid

• ChemBase ID: 307560
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(CCC(=O)O)CCCC1)C
• Canonical SMILES: OC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C9H17NO2/c1-10-7-3-2-4-8(10)5-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: ZYWHDXBOSGFUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)propanoic acid
• Synonyms: 3-(1-methylpiperidin-2-yl)propanoic acid

Database IDs

• CAS Number: 103039-93-6
• MDL Number: MFCD09055354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6561408
• LogD (pH = 7.4): -1.627123
• Log P: -1.6271099
• Molar Refractivity: 47.3393 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2