3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propanoic acid

• ChemBase ID: 307573
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCC(=O)O)[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1CCC(=O)O)C
• InChI: InChI=1S/C10H19NO2/c1-8-4-3-5-9(2)11(8)7-6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+
• InChIKey: KLFBXOOZFAFSOP-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propanoic acid
• Synonyms: 3-[cis-2,6-dimethylpiperidin-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD08752992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1538281
• LogD (pH = 7.4): -1.1422561
• Log P: -1.1423128
• Molar Refractivity: 51.7517 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2