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

• ChemBase ID: 136386
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: COC(=O)C(C1COC1)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C(C1COC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO5/c1-18-13(16)12(11-8-19-9-11)15-14(17)20-7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,17)
• InChIKey: CPWNUOJLLPXDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-yl)acetate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-yl)acetate
• Synonyms: Methyl {[(benzyloxy)carbonyl]amino}(3-oxetanyl)acetate

Database IDs

• MDL Number: MFCD14586431
• PubChem SID: 162230656
• PubChem CID: 59372526

CALCULATED PROPERTIES

• Acid pKa: 13.147042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.208271
• LogD (pH = 7.4): 1.2082703
• Log P: 1.208271
• Molar Refractivity: 69.8297 cm^3
• Polarizability: 27.75229 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C14H17NO5

DETAILS

Sigma Aldrich - L500356

Other Notes
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