tert-butyl 4-[2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 290742
• Molecular Formular: C21H32BN3O6
• Molecular Mass: 433.30628
• Monoisotopic Mass: 433.23841616
• SMILES: O=C(N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H32BN3O6/c1-19(2,3)29-18(26)24-12-10-23(11-13-24)16-9-8-15(14-17(16)25(27)28)22-30-20(4,5)21(6,7)31-22/h8-9,14H,10-13H2,1-7H3
• InChIKey: OXRMGGBCHRVVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 940284-94-6
• PubChem SID: 180676273
• PubChem CID: 53217142

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6822
• LogD (pH = 7.4): 4.6822
• Log P: 4.6822
• Molar Refractivity: 112.2127 cm^3
• Polarizability: 44.794678 Å^3
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%