tert-butyl 4-(4-fluoro-5-methyl-2-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 53783
• Molecular Formular: C16H22FN3O4
• Molecular Mass: 339.3619832
• Monoisotopic Mass: 339.15943442
• SMILES: c1([N+](=O)[O-])c(N2CCN(C(=O)OC(C)(C)C)CC2)cc(c(c1)F)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)c(cc1[N+](=O)[O-])F)OC(C)(C)C
• InChI: InChI=1S/C16H22FN3O4/c1-11-9-13(14(20(22)23)10-12(11)17)18-5-7-19(8-6-18)15(21)24-16(2,3)4/h9-10H,5-8H2,1-4H3
• InChIKey: MSBSESRLZPZBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-fluoro-5-methyl-2-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-fluoro-5-methyl-2-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-fluoro-5-methyl-2-nitrophenyl)-piperazine-1-carboxylate; tert-butyl 4-(4-fluoro-5-methyl-2-nitrophenyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD18157680
• PubChem SID: 162058546
• PubChem CID: 53396487

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4246614
• LogD (pH = 7.4): 3.4246619
• Log P: 3.4246619
• Molar Refractivity: 88.8194 cm^3
• Polarizability: 32.63476 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%