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

• ChemBase ID: 802033
• Molecular Formular: C13H20BNO4
• Molecular Mass: 265.1132
• Monoisotopic Mass: 265.14853853
• SMILES: B(O)(O)c1ccc(cc1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)CCNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C13H20BNO4/c1-13(2,3)19-12(16)15-9-8-10-4-6-11(7-5-10)14(17)18/h4-7,17-18H,8-9H2,1-3H3,(H,15,16)
• InChIKey: KNYILTVMRTVCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]ethyl}phenylboronic acid
• Synonyms: (4-(2-[(TERT-BUTOXYCARBONYL)AMINO]ETHYL)PHENYL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.7523575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2941585
• LogD (pH = 7.4): 2.275623
• Log P: 2.2944
• Molar Refractivity: 68.7049 cm^3
• Polarizability: 28.330088 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%