(4-{[(tert-butoxy)carbonyl]amino}-2-fluorophenyl)boronic acid

• ChemBase ID: 801416
• Molecular Formular: C11H15BFNO4
• Molecular Mass: 255.0505032
• Monoisotopic Mass: 255.10781659
• SMILES: B(O)(O)c1c(cc(cc1)NC(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-7-4-5-8(12(16)17)9(13)6-7/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: DAISURXDKVZMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(tert-butoxy)carbonyl]amino}-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-2-fluorophenylboronic acid
• Synonyms: 2-FLUORO-4-(TERT-BUTOXYCARBONYLAMINO)PHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.188072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.563015
• LogD (pH = 7.4): 2.4986682
• Log P: 2.5639
• Molar Refractivity: 61.1121 cm^3
• Polarizability: 24.382475 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%