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

• ChemBase ID: 290258
• Molecular Formular: C17H23BrN2O3
• Molecular Mass: 383.28012
• Monoisotopic Mass: 382.08920461
• SMILES: O=C(N1CCN(CC(=O)c2ccc(Br)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Br)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)12-15(21)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
• InChIKey: ARWWJZJCXZYSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1291487-19-8
• PubChem SID: 180675789
• PubChem CID: 54759043

CALCULATED PROPERTIES

• Acid pKa: 16.986374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8910568
• LogD (pH = 7.4): 2.9377797
• Log P: 2.938409
• Molar Refractivity: 93.2631 cm^3
• Polarizability: 36.128014 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%