methyl 5-(3-fluorophenyl)piperidine-3-carboxylate

• ChemBase ID: 238992
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: C1(C(=O)OC)CC(c2cc(F)ccc2)CNC1
• Canonical SMILES: COC(=O)C1CNCC(C1)c1cccc(c1)F
• InChI: InChI=1S/C13H16FNO2/c1-17-13(16)11-5-10(7-15-8-11)9-3-2-4-12(14)6-9/h2-4,6,10-11,15H,5,7-8H2,1H3
• InChIKey: XUWCFBZWGOBXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-fluorophenyl)piperidine-3-carboxylate
• IUPAC Traditional name: methyl 5-(3-fluorophenyl)piperidine-3-carboxylate
• Synonyms: methyl 5-(3-fluorophenyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD22392025
• PubChem SID: 164294902
• PubChem CID: 71756293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2011405
• LogD (pH = 7.4): 0.29019028
• Log P: 1.8235124
• Molar Refractivity: 62.4734 cm^3
• Polarizability: 24.452248 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%