(3-{[(tert-butoxy)carbonyl]amino}-5-methyl-1,2-oxazol-4-yl)boronic acid

• ChemBase ID: 802090
• Molecular Formular: C9H15BN2O5
• Molecular Mass: 242.0368
• Monoisotopic Mass: 242.10740199
• SMILES: B(O)(O)c1c(noc1C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1noc(c1B(O)O)C
• InChI: InChI=1S/C9H15BN2O5/c1-5-6(10(14)15)7(12-17-5)11-8(13)16-9(2,3)4/h14-15H,1-4H3,(H,11,12,13)
• InChIKey: CCLNKIVXYAXFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl]amino}-5-methyl-1,2-oxazol-4-yl)boronic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-methyl-1,2-oxazol-4-ylboronic acid
• Synonyms: (3-[(TERT-BUTOXYCARBONYL)AMINO]-5-METHYLISOXAZOL-4-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.4760394
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6377592
• LogD (pH = 7.4): 1.3778607
• Log P: 1.6423
• Molar Refractivity: 57.8009 cm^3
• Polarizability: 22.541622 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%