tert-butyl N-phenyl-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate

• ChemBase ID: 296567
• Molecular Formular: C24H32BNO4
• Molecular Mass: 409.32618
• Monoisotopic Mass: 409.24243891
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN(c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
• InChIKey: YDCLTCJXOKINJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-phenyl-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-phenyl-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
• Synonyms: [4-(N-Boc-phenylaminomethyl)phenyl]boronic acid pinacol ester; N-Boc-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)]benzyl]aniline; 4-(N-Boc-phenylaminomethyl)benzeneboronic acid pinacol ester; 4-(N-Boc-苯氨甲基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09953500
• PubChem SID: 180682098
• PubChem CID: 46739064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2315
• LogD (pH = 7.4): 6.2315
• Log P: 6.2315
• Molar Refractivity: 113.7338 cm^3
• Polarizability: 46.530304 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%