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

• ChemBase ID: 307572
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(=O)O)[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1CC(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
• InChIKey: YLBXXWPPZXGSJT-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3790652
• LogD (pH = 7.4): -1.379122
• Log P: -1.3789887
• Molar Refractivity: 47.0523 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2