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

• ChemBase ID: 271557
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N1(C(=O)C2OCCC2)C(C(=O)O)CCCC1
• Canonical SMILES: O=C(N1CCCCC1C(=O)O)C1CCCO1
• InChI: InChI=1S/C11H17NO4/c13-10(9-5-3-7-16-9)12-6-2-1-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: GZVXPKKVXAMGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(oxolan-2-yl)carbonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444914
• PubChem SID: 164327467
• PubChem CID: 16228347

CALCULATED PROPERTIES

• Acid pKa: 3.9029841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2018173
• LogD (pH = 7.4): -2.8110452
• Log P: 0.40100175
• Molar Refractivity: 55.9709 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%