{1-[(tert-butoxy)carbonyl]-5-(methoxycarbonyl)-1H-pyrrol-2-yl}boronic acid

• ChemBase ID: 290406
• Molecular Formular: C11H16BNO6
• Molecular Mass: 269.05884
• Monoisotopic Mass: 269.10706764
• SMILES: O=C(c1ccc(B(O)O)n1C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)c1ccc(n1C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C11H16BNO6/c1-11(2,3)19-10(15)13-7(9(14)18-4)5-6-8(13)12(16)17/h5-6,16-17H,1-4H3
• InChIKey: MUBAJJNRNZMQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-(methoxycarbonyl)-1H-pyrrol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-(methoxycarbonyl)pyrrol-2-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-5-(methoxycarbonyl)-1H-pyrrol-2-yl)boronic acid

Database IDs

• CAS Number: 1150114-43-4
• PubChem SID: 180675937
• PubChem CID: 46739319

CALCULATED PROPERTIES

• Acid pKa: 8.0074835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4843595
• LogD (pH = 7.4): 1.3903059
• Log P: 1.4857
• Molar Refractivity: 61.2179 cm^3
• Polarizability: 25.735685 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%