1-cyclobutanecarbonylpiperidine-3-carboxylic acid

• ChemBase ID: 45849
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: N1(C(=O)C2CCC2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C11H17NO3/c13-10(8-3-1-4-8)12-6-2-5-9(7-12)11(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: XFWRSHGZIGKYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclobutanecarbonylpiperidine-3-carboxylic acid
• Synonyms: 1-(Cyclobutylcarbonyl)-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 926214-73-5
• MDL Number: MFCD09043166
• PubChem SID: 162050612
• PubChem CID: 16770877

CALCULATED PROPERTIES

• Acid pKa: 4.4775386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19008054
• LogD (pH = 7.4): -1.956623
• Log P: 0.8704468
• Molar Refractivity: 54.4874 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