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

• ChemBase ID: 796455
• Molecular Formular: C18H28BNO4
• Molecular Mass: 333.23022
• Monoisotopic Mass: 333.21113878
• SMILES: N(C(=O)OC(C)(C)C)(c1cc(ccc1)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: O=C(N(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C)OC(C)(C)C
• InChI: InChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20(8)14-11-9-10-13(12-14)19-23-17(4,5)18(6,7)24-19/h9-12H,1-8H3
• InChIKey: IFVOLPRUHFYMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: tert-Butyl Methyl(3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbaMate

Database IDs

• CAS Number: 817618-57-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4549
• LogD (pH = 7.4): 4.4549
• Log P: 4.4549
• Molar Refractivity: 89.1212 cm^3
• Polarizability: 36.932976 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%