{3-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 75465
• Molecular Formular: C11H14BNO5
• Molecular Mass: 251.04356
• Monoisotopic Mass: 251.09650295
• SMILES: B(c1cc(ccc1)C(=O)NCCC(=O)OC)(O)O
• Canonical SMILES: COC(=O)CCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C11H14BNO5/c1-18-10(14)5-6-13-11(15)8-3-2-4-9(7-8)12(16)17/h2-4,7,16-17H,5-6H2,1H3,(H,13,15)
• InChIKey: HOSNWHARMRFHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-methoxy-3-oxopropyl)carbamoyl]phenylboronic acid
• Synonyms: Methyl 3-(3-boronobenzamido)propionate; Methyl 3-(3-boronobenzoylamino)propionate; 3-[(3-Methoxy-3-oxopropyl)carbamoyl]benzeneboronic acid 97%

Database IDs

• MDL Number: MFCD09475827
• PubChem SID: 162040383
• PubChem CID: 44118559

CALCULATED PROPERTIES

• Acid pKa: 8.609123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.291864
• LogD (pH = 7.4): 0.26630142
• Log P: 0.2922
• Molar Refractivity: 60.1317 cm^3
• Polarizability: 24.564613 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant