tert-butyl N-(1,3-oxazol-5-yl)carbamate

• ChemBase ID: 289565
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: O=C(OC(C)(C)C)Nc1cnco1
• Canonical SMILES: O=C(Nc1ocnc1)OC(C)(C)C
• InChI: InChI=1S/C8H12N2O3/c1-8(2,3)13-7(11)10-6-4-9-5-12-6/h4-5H,1-3H3,(H,10,11)
• InChIKey: PXLUWGIWHBNPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,3-oxazol-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,3-oxazol-5-yl)carbamate
• Synonyms: tert-Butyl oxazol-5-ylcarbamate

Database IDs

• CAS Number: 1346809-07-1
• PubChem SID: 180675096
• PubChem CID: 57345873

CALCULATED PROPERTIES

• Acid pKa: 10.589941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9153854
• LogD (pH = 7.4): 0.915123
• Log P: 0.91538936
• Molar Refractivity: 46.3129 cm^3
• Polarizability: 17.503576 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%