tert-butyl 4-[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]piperazine-1-carboxylate

• ChemBase ID: 274934
• Molecular Formular: C18H25FN2O4
• Molecular Mass: 352.4005032
• Monoisotopic Mass: 352.17983551
• SMILES: C(=O)(N1CCN(C(C(=O)OC)c2ccc(cc2)F)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-11-9-20(10-12-21)15(16(22)24-4)13-5-7-14(19)8-6-13/h5-8,15H,9-12H2,1-4H3
• InChIKey: LMRYEPQDKQZDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD18206144
• PubChem SID: 164330844
• PubChem CID: 54593433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.626053
• LogD (pH = 7.4): 2.6402588
• Log P: 2.6404428
• Molar Refractivity: 91.1666 cm^3
• Polarizability: 35.60461 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.889

Product Information

• Purity: 95%