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

• ChemBase ID: 811305
• Molecular Formular: C18H28BNO4
• Molecular Mass: 333.23022
• Monoisotopic Mass: 333.21113878
• SMILES: N(C(=O)OC(C)(C)C)Cc1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21)
• InChIKey: ANBFXKONRFZJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
• Synonyms: [3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZYL]CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 832114-05-3

CALCULATED PROPERTIES

• Acid pKa: 14.413434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3033
• LogD (pH = 7.4): 4.3033
• Log P: 4.3033
• Molar Refractivity: 89.0595 cm^3
• Polarizability: 36.944286 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%