tert-butyl N-[5-(hydroxymethyl)-1,3-oxazol-2-yl]carbamate

• ChemBase ID: 37562
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: c1(cnc(o1)NC(=O)OC(C)(C)C)CO
• Canonical SMILES: OCc1cnc(o1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O4/c1-9(2,3)15-8(13)11-7-10-4-6(5-12)14-7/h4,12H,5H2,1-3H3,(H,10,11,13)
• InChIKey: PGEVXKGJTFWFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(hydroxymethyl)-1,3-oxazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(hydroxymethyl)-1,3-oxazol-2-yl]carbamate
• Synonyms: tert-Butyl [5-(hydroxymethyl)-1,3-oxazol-2-yl]-carbamate

Database IDs

• CAS Number: 1142202-22-9
• MDL Number: MFCD12028213
• PubChem SID: 161000869
• PubChem CID: 25220571

CALCULATED PROPERTIES

• Acid pKa: 11.596176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6629993
• LogD (pH = 7.4): 0.6629734
• Log P: 0.6629997
• Molar Refractivity: 53.2263 cm^3
• Polarizability: 20.007454 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false