tert-butyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate

• ChemBase ID: 63491
• Molecular Formular: C17H22FNO3
• Molecular Mass: 307.3598832
• Monoisotopic Mass: 307.15837179
• SMILES: O=C(N1CCC(C(=O)c2ccc(F)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)F)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-8-13(9-11-19)15(20)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3
• InChIKey: ARCRECZRQVSYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-fluorobenzoyl)-piperidine-1-carboxylate; tert-butyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 160296-40-2
• MDL Number: MFCD04114990
• PubChem SID: 162029230
• PubChem CID: 7016484

CALCULATED PROPERTIES

• Acid pKa: 16.311373
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0603662
• LogD (pH = 7.4): 3.0603662
• Log P: 3.0603662
• Molar Refractivity: 82.1039 cm^3
• Polarizability: 31.499876 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.345

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%