methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-ylidene)acetate

• ChemBase ID: 136385
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: COC(=O)C(=C1COC1)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C(=C1COC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H15NO5/c1-18-13(16)12(11-8-19-9-11)15-14(17)20-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,17)
• InChIKey: NDTBYBDHYVFWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-ylidene)acetate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-ylidene)acetate
• Synonyms: Methyl {[(benzyloxy)carbonyl]amino}(3-oxetanylidene)acetate; Methyl 2-(((benzyloxy)carbonyl)aMino)-2-(oxetan-3-ylidene)acetate

Database IDs

• CAS Number: 394653-39-5
• MDL Number: MFCD14586429
• PubChem SID: 162230655
• PubChem CID: 57610999

CALCULATED PROPERTIES

• Acid pKa: 11.163349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1491036
• LogD (pH = 7.4): 1.1490381
• Log P: 1.1491045
• Molar Refractivity: 71.3602 cm^3
• Polarizability: 27.503904 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H15NO5

DETAILS

Sigma Aldrich - L500348

Other Notes
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