tert-butyl N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate

• ChemBase ID: 100751
• Molecular Formular: C16H23BFNO4
• Molecular Mass: 323.1675232
• Monoisotopic Mass: 323.17041684
• SMILES: Fc1cc(c(cc1)NC(=O)OC(C)(C)C)B1OCC(CO1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1B1OCC(CO1)(C)C)F
• InChI: InChI=1S/C16H23BFNO4/c1-15(2,3)23-14(20)19-13-7-6-11(18)8-12(13)17-21-9-16(4,5)10-22-17/h6-8H,9-10H2,1-5H3,(H,19,20)
• InChIKey: NDJMNNBHOSICOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate
• Synonyms: 2-[(tert-Butoxycarbonyl)amino]-5-fluorobenzeneboronic acid; neopentyl glycol ester; tert-Butyl [2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate; 2-Amino-5-fluorobenzeneboronic acid, neopentyl glycol ester, N-BOC protected

Database IDs

• MDL Number: MFCD07776961
• PubChem SID: 162086636
• PubChem CID: 44717769

CALCULATED PROPERTIES

• Acid pKa: 12.561004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0019
• LogD (pH = 7.4): 5.001897
• Log P: 5.0019
• Molar Refractivity: 81.7324 cm^3
• Polarizability: 32.950462 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon