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

• ChemBase ID: 71081
• Molecular Formular: C16H20FN3O5
• Molecular Mass: 353.3455032
• Monoisotopic Mass: 353.13869898
• SMILES: c1(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: O=C(c1cc(ccc1F)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20FN3O5/c1-16(2,3)25-15(22)19-8-6-18(7-9-19)14(21)12-10-11(20(23)24)4-5-13(12)17/h4-5,10H,6-9H2,1-3H3
• InChIKey: LWONAYYXJOZYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22373671
• PubChem SID: 162036787
• PubChem CID: 66545121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1011891
• LogD (pH = 7.4): 2.1011891
• Log P: 2.1011891
• Molar Refractivity: 88.2214 cm^3
• Polarizability: 32.646187 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 118 °C; 117-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%