1-(furan-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 254787
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C11H13NO4/c13-10(9-3-5-16-7-9)12-4-1-2-8(6-12)11(14)15/h3,5,7-8H,1-2,4,6H2,(H,14,15)
• InChIKey: PNJBBPYLWPPKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-furoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09047267
• PubChem SID: 164310697
• PubChem CID: 3476643

CALCULATED PROPERTIES

• Acid pKa: 4.1257915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7486534
• LogD (pH = 7.4): -2.4420493
• Log P: 0.64050186
• Molar Refractivity: 55.6711 cm^3
• Polarizability: 20.984287 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%