1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 37712
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)C1OCCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C11H17NO4/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: VZASSXIQWHBVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxylic acid; 1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 926214-32-6
• MDL Number: MFCD09044137
• PubChem SID: 161001019
• PubChem CID: 16771827

CALCULATED PROPERTIES

• Acid pKa: 4.3313675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2614365
• LogD (pH = 7.4): -3.0061285
• Log P: -0.06619334
• Molar Refractivity: 56.3809 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false