1-cyclobutanecarbonylpiperidine-2-carboxylic acid

• ChemBase ID: 45848
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: N1(C(=O)C2CCC2)C(C(=O)O)CCCC1
• Canonical SMILES: O=C(N1CCCCC1C(=O)O)C1CCC1
• InChI: InChI=1S/C11H17NO3/c13-10(8-4-3-5-8)12-7-2-1-6-9(12)11(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: GKNBMCJILWMJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-cyclobutanecarbonylpiperidine-2-carboxylic acid
• Synonyms: 1-(Cyclobutylcarbonyl)-2-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD09050725
• PubChem SID: 162050611
• PubChem CID: 16778246

CALCULATED PROPERTIES

• Acid pKa: 4.0659585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2645545
• LogD (pH = 7.4): -1.9383034
• Log P: 1.1817344
• Molar Refractivity: 54.2314 cm^3
• Polarizability: 21.306252 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