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

• ChemBase ID: 300484
• Molecular Formular: C17H25BFNO4
• Molecular Mass: 337.1941032
• Monoisotopic Mass: 337.18606691
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BFNO4/c1-15(2,3)22-14(21)20-11-8-9-12(13(19)10-11)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21)
• InChIKey: FALNYBWTRBHWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: 4-(Boc-amino)-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1256256-45-7
• MDL Number: MFCD18383441

CALCULATED PROPERTIES

• Acid pKa: 12.4178295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8245
• LogD (pH = 7.4): 4.824496
• Log P: 4.8245
• Molar Refractivity: 86.2217 cm^3
• Polarizability: 34.784065 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%