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

• ChemBase ID: 42829
• Molecular Formular: C15H20FN3O4
• Molecular Mass: 325.3354032
• Monoisotopic Mass: 325.14378436
• SMILES: c1cc(cc(c1N1CCN(CC1)C(=O)OC(C)(C)C)F)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H20FN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
• InChIKey: YOLVWCABLVHASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate; 4-(2-Fluoro-4-nitrophenyl)piperazine, N1-BOC protected; tert-Butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate; tert-Butyl 4-(2-fluoro-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 154590-34-8
• MDL Number: MFCD08443959
• PubChem SID: 162047592
• PubChem CID: 16203508

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9112406
• LogD (pH = 7.4): 2.9112406
• Log P: 2.9112406
• Molar Refractivity: 82.774 cm^3
• Polarizability: 30.881409 Å^3
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%