tert-butyl N-[2-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 90715
• Molecular Formular: C17H25BN2O6
• Molecular Mass: 364.2012
• Monoisotopic Mass: 364.18056693
• SMILES: B1(c2cc(c(cc2)[N+](=O)[O-])NC(=O)OC(C)(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O6/c1-15(2,3)24-14(21)19-12-10-11(8-9-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18/h8-10H,1-7H3,(H,19,21)
• InChIKey: GMAMGRPWMDJGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: tert-Butyl [2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate; 2-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline, N-BOC protected; 3-Amino-4-nitrobenzeneboronic acid, pinacol ester, N-BOC protected

Database IDs

• PubChem SID: 162104808
• PubChem CID: 71007411

CALCULATED PROPERTIES

• Acid pKa: 11.73517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6386
• LogD (pH = 7.4): 4.6385803
• Log P: 4.6386
• Molar Refractivity: 93.33 cm^3
• Polarizability: 37.012478 Å^3
• Polar Surface Area: 102.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon