[4-(1-{[(benzyloxy)carbonyl]amino}cyclopropyl)phenyl]boronic acid

• ChemBase ID: 290704
• Molecular Formular: C17H18BNO4
• Molecular Mass: 311.14012
• Monoisotopic Mass: 311.13288846
• SMILES: O=C(NC1(c2ccc(B(O)O)cc2)CC1)OCc1ccccc1
• Canonical SMILES: OB(c1ccc(cc1)C1(CC1)NC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C17H18BNO4/c20-16(23-12-13-4-2-1-3-5-13)19-17(10-11-17)14-6-8-15(9-7-14)18(21)22/h1-9,21-22H,10-12H2,(H,19,20)
• InChIKey: BZKGXPVSQVTDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-{[(benzyloxy)carbonyl]amino}cyclopropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1-{[(benzyloxy)carbonyl]amino}cyclopropyl)phenylboronic acid
• Synonyms: (4-(1-(((Benzyloxy)carbonyl)amino)cyclopropyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-09-1
• PubChem SID: 180676235
• PubChem CID: 46739661

CALCULATED PROPERTIES

• Acid pKa: 8.747684
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1171558
• LogD (pH = 7.4): 3.0984242
• Log P: 3.1174
• Molar Refractivity: 81.8577 cm^3
• Polarizability: 33.498035 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%