2-{[(tert-butoxy)carbonyl]amino}-1,3-oxazole-5-carboxylic acid

• ChemBase ID: 294335
• Molecular Formular: C9H12N2O5
• Molecular Mass: 228.20198
• Monoisotopic Mass: 228.07462149
• SMILES: O=C(c1cnc(NC(=O)OC(C)(C)C)o1)O
• Canonical SMILES: O=C(Nc1ncc(o1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O5/c1-9(2,3)16-8(14)11-7-10-4-5(15-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
• InChIKey: GRSZRACHQGSPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-1,3-oxazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1,3-oxazole-5-carboxylic acid
• Synonyms: 2-((tert-Butoxycarbonyl)amino)oxazole-5-carboxylic acid

Database IDs

• CAS Number: 903094-60-0
• PubChem SID: 180679866
• PubChem CID: 29947207

CALCULATED PROPERTIES

• Acid pKa: 2.9849854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3883123
• LogD (pH = 7.4): -2.3884366
• Log P: 1.0879323
• Molar Refractivity: 53.6666 cm^3
• Polarizability: 20.000029 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%