methyl 5-(2-fluorophenyl)piperidine-3-carboxylate

• ChemBase ID: 238989
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: C1(C(=O)OC)CC(c2c(F)cccc2)CNC1
• Canonical SMILES: COC(=O)C1CNCC(C1)c1ccccc1F
• InChI: InChI=1S/C13H16FNO2/c1-17-13(16)10-6-9(7-15-8-10)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3
• InChIKey: QEDPVCJMKKKJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-fluorophenyl)piperidine-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-fluorophenyl)piperidine-3-carboxylate
• Synonyms: methyl 5-(2-fluorophenyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD22392023
• PubChem SID: 164294899
• PubChem CID: 71756291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1464726
• LogD (pH = 7.4): 0.41122898
• Log P: 1.8235124
• Molar Refractivity: 62.4734 cm^3
• Polarizability: 24.45215 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%