{1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)-1H-indol-2-yl}boronic acid

• ChemBase ID: 290699
• Molecular Formular: C16H20BNO6
• Molecular Mass: 333.1441
• Monoisotopic Mass: 333.13836777
• SMILES: O=C(c1cccc2c1cc(B(O)O)n2C(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C16H20BNO6/c1-5-23-14(19)10-7-6-8-12-11(10)9-13(17(21)22)18(12)15(20)24-16(2,3)4/h6-9,21-22H,5H2,1-4H3
• InChIKey: CMIITQPDAMRGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-(ethoxycarbonyl)indol-2-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-4-(ethoxycarbonyl)-1H-indol-2-yl)boronic acid

Database IDs

• CAS Number: 1150114-37-6
• PubChem SID: 180676230
• PubChem CID: 46739225

CALCULATED PROPERTIES

• Acid pKa: 8.0502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1573849
• LogD (pH = 7.4): 3.0713108
• Log P: 3.1586
• Molar Refractivity: 82.4167 cm^3
• Polarizability: 34.979855 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%