ethyl 5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}ethyl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 289606
• Molecular Formular: C13H20N2O5
• Molecular Mass: 284.3083
• Monoisotopic Mass: 284.13722175
• SMILES: O=C(c1c([C@@H](NC(=O)OC(C)(C)C)C)ocn1)OCC
• Canonical SMILES: CCOC(=O)c1ncoc1[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H20N2O5/c1-6-18-11(16)9-10(19-7-14-9)8(2)15-12(17)20-13(3,4)5/h7-8H,6H2,1-5H3,(H,15,17)/t8-/m0/s1
• InChIKey: XWMGDDWCHXFLSM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}ethyl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-[(1S)-1-[(tert-butoxycarbonyl)amino]ethyl]-1,3-oxazole-4-carboxylate
• Synonyms: (S)-Ethyl 5-(1-((tert-butoxycarbonyl)amino)ethyl)oxazole-4-carboxylate

Database IDs

• CAS Number: 672310-07-5
• PubChem SID: 180675137
• PubChem CID: 2758805

CALCULATED PROPERTIES

• Acid pKa: 12.968219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6157144
• LogD (pH = 7.4): 1.6157134
• Log P: 1.4157144
• Molar Refractivity: 70.812 cm^3
• Polarizability: 27.49609 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%