1-(furan-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 90937
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: o1cccc1CN1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C11H15NO3/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10/h1-2,7,9H,3-6,8H2,(H,13,14)
• InChIKey: IODLAFGCWHHWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Furylmethyl)piperidine-4-carboxylic acid 97%; 1-(2-furylmethyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 874832-33-4
• MDL Number: MFCD06808659
• PubChem SID: 162077641
• PubChem CID: 24905091

CALCULATED PROPERTIES

• Acid pKa: 4.0205913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6867245
• LogD (pH = 7.4): -1.6929588
• Log P: -1.679227
• Molar Refractivity: 55.3735 cm^3
• Polarizability: 21.41932 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true