(4-{[(tert-butoxy)carbonyl]amino}-3-fluorophenyl)boronic acid

• ChemBase ID: 180280
• Molecular Formular: C11H15BFNO4
• Molecular Mass: 255.0505032
• Monoisotopic Mass: 255.10781659
• SMILES: C(=O)(Nc1c(cc(B(O)O)cc1)F)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-9-5-4-7(12(16)17)6-8(9)13/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: KZDXWWVPJSNDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(tert-butoxy)carbonyl]amino}-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-3-fluorophenylboronic acid
• Synonyms: N-Boc-4-amino-3-fluorobenzeneboronic acid; 4-N-Boc-Amino-3-fluorophenylboronic acid

Database IDs

• CAS Number: 218301-87-2
• PubChem SID: 164236190
• PubChem CID: 22288677

CALCULATED PROPERTIES

• Acid pKa: 8.603252
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5635595
• LogD (pH = 7.4): 2.537659
• Log P: 2.5639
• Molar Refractivity: 61.1121 cm^3
• Polarizability: 24.381355 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%