(2-{[(tert-butoxy)carbonyl]amino}-5-fluorophenyl)boronic acid

• ChemBase ID: 802012
• Molecular Formular: C11H15BFNO4
• Molecular Mass: 255.0505032
• Monoisotopic Mass: 255.10781659
• SMILES: B(O)(O)c1c(ccc(c1)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-9-5-4-7(13)6-8(9)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: NWDCHYPBUDAWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(tert-butoxy)carbonyl]amino}-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-fluorophenylboronic acid
• Synonyms: (2-[(TERT-BUTOXYCARBONYL)AMINO]-5-FLUOROPHENYL)BORONIC ACID

Database IDs

• CAS Number: 850568-43-3

CALCULATED PROPERTIES

• Acid pKa: 8.292094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5632033
• LogD (pH = 7.4): 2.5117714
• Log P: 2.5639
• Molar Refractivity: 61.1121 cm^3
• Polarizability: 24.381811 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%