ethyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate

• ChemBase ID: 72246
• Molecular Formular: C15H18FNO3
• Molecular Mass: 279.3067232
• Monoisotopic Mass: 279.12707166
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO3/c1-2-20-15(19)12-4-3-9-17(10-12)14(18)11-5-7-13(16)8-6-11/h5-8,12H,2-4,9-10H2,1H3
• InChIKey: SRKXFJVRNPZOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
• Synonyms: Ethyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate

Database IDs

• PubChem SID: 162104157
• PubChem CID: 2905457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1456592
• LogD (pH = 7.4): 2.1456602
• Log P: 2.1456604
• Molar Refractivity: 72.8918 cm^3
• Polarizability: 27.649004 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT