1-(furan-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 254850
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C11H13NO4/c13-10(9-3-6-16-7-9)12-4-1-8(2-5-12)11(14)15/h3,6-8H,1-2,4-5H2,(H,14,15)
• InChIKey: TTXZODPRVFRDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-furoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09043394
• PubChem SID: 164310760
• PubChem CID: 16771092

CALCULATED PROPERTIES

• Acid pKa: 4.142611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8885504
• LogD (pH = 7.4): -2.587079
• Log P: 0.4845944
• Molar Refractivity: 55.8251 cm^3
• Polarizability: 20.984291 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.541

Product Information

• Purity: 95%