3-(2,6-dimethylpiperidin-1-yl)propanoic acid

• ChemBase ID: 33333
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCC(=O)O)C(CCCC1C)C
• Canonical SMILES: CC1CCCC(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)
• InChIKey: KLFBXOOZFAFSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,6-dimethylpiperidin-1-yl)propanoic acid
• Synonyms: 3-(2,6-Dimethylpiperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09716707
• PubChem SID: 160996640
• PubChem CID: 19900448

CALCULATED PROPERTIES

• Acid pKa: 4.0311265
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false