methyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 87296
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: o1c(nc(c1)C(=O)OC)CNC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1coc(n1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O5/c1-11(2,3)18-10(15)12-5-8-13-7(6-17-8)9(14)16-4/h6H,5H2,1-4H3,(H,12,15)
• InChIKey: LBMUDSGZSJTLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: Methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylate; Methyl 2-(aminomethyl)-1,3-oxazole-4-carboxylate, 2-BOC protected

Database IDs

• CAS Number: 182120-89-4
• PubChem SID: 162074407
• PubChem CID: 11065028

CALCULATED PROPERTIES

• Acid pKa: 12.693527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79549676
• LogD (pH = 7.4): 0.7954948
• Log P: 0.79549676
• Molar Refractivity: 61.0941 cm^3
• Polarizability: 23.857246 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant