tert-butyl 4-(5-chloro-2-fluorobenzoyl)piperidine-1-carboxylate

• ChemBase ID: 63785
• Molecular Formular: C17H21ClFNO3
• Molecular Mass: 341.8049432
• Monoisotopic Mass: 341.11939944
• SMILES: O=C(OC(C)(C)C)N1CCC(C(=O)c2cc(Cl)ccc2F)CC1
• Canonical SMILES: O=C(c1cc(Cl)ccc1F)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-10-12(18)4-5-14(13)19/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: ZUVISJLRELDWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-chloro-2-fluorobenzoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-chloro-2-fluorobenzoyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-chloro-2-fluorobenzoyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 1228631-50-2
• MDL Number: MFCD16618544
• PubChem SID: 162029524
• PubChem CID: 49761188

CALCULATED PROPERTIES

• Acid pKa: 15.292001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6644108
• LogD (pH = 7.4): 3.6644108
• Log P: 3.6644108
• Molar Refractivity: 86.9087 cm^3
• Polarizability: 33.42 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%