1-cyclobutanecarbonylpiperidine-4-carboxylic acid

• ChemBase ID: 33162
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C11H17NO3/c13-10(8-2-1-3-8)12-6-4-9(5-7-12)11(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: AAZDBTUTEIYUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-cyclobutanecarbonylpiperidine-4-carboxylic acid
• Synonyms: 1-(cyclobutylcarbonyl)-4-piperidinecarboxylic acid; 1-(Cyclobutylcarbonyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 700815-60-7
• MDL Number: MFCD02679040
• PubChem SID: 160996469
• PubChem CID: 2813194

CALCULATED PROPERTIES

• Acid pKa: 4.4943194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33073932
• LogD (pH = 7.4): -2.0990446
• Log P: 0.71453935
• Molar Refractivity: 54.6414 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