tert-butyl N-[5-fluoro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 300994
• Molecular Formular: C18H27BFNO5
• Molecular Mass: 367.2200832
• Monoisotopic Mass: 367.19663159
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1NC(=O)OC(C)(C)C)F
• InChI: InChI=1S/C18H27BFNO5/c1-16(2,3)24-15(22)21-13-10-12(20)11(9-14(13)23-8)19-25-17(4,5)18(6,7)26-19/h9-10H,1-8H3,(H,21,22)
• InChIKey: NSJWIVJGGRSVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-fluoro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-fluoro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: 4-tert-Butoxycarbonylamino-2-fluoro-5-methoxyphenylboronic acid pinacol ester; 4-(Boc-amino)-2-fluoro-5-methoxybenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22419266

CALCULATED PROPERTIES

• Acid pKa: 11.843295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5717998
• LogD (pH = 7.4): 4.5717845
• Log P: 4.5718
• Molar Refractivity: 92.6849 cm^3
• Polarizability: 37.32773 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%