2-(2-ethylpiperidin-1-yl)-2-oxoacetic acid

• ChemBase ID: 59126
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(N1C(CC)CCCC1)C(=O)O
• Canonical SMILES: CCC1CCCCN1C(=O)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-7-5-3-4-6-10(7)8(11)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: WOLBDXZFJZWYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpiperidin-1-yl)-2-oxoacetic acid
• IUPAC Traditional name: (2-ethylpiperidin-1-yl)(oxo)acetic acid
• Synonyms: (2-Ethylpiperidin-1-yl)(oxo)acetic acid

Database IDs

• MDL Number: MFCD12171763
• PubChem SID: 162063889
• PubChem CID: 43445035

CALCULATED PROPERTIES

• Acid pKa: 3.400452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99337965
• LogD (pH = 7.4): -2.2545354
• Log P: 1.1661215
• Molar Refractivity: 47.139 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false