2-(3,5-dimethylpiperidin-1-yl)acetic acid

• ChemBase ID: 25178
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(=O)O)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)CC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-7-3-8(2)5-10(4-7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: WCQUMQKXPXSKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethylpiperidin-1-yl)acetic acid
• Synonyms: (3,5-Dimethylpiperidin-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD09717547
• PubChem SID: 160988485
• PubChem CID: 20469998

CALCULATED PROPERTIES

• Acid pKa: 2.0358577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4822389
• LogD (pH = 7.4): -1.482316
• Log P: -1.4821597
• Molar Refractivity: 47.1579 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false