ethyl 2-[3-({[(tert-butoxy)carbonyl]amino}methyl)oxetan-3-yl]acetate

• ChemBase ID: 136383
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: CCOC(=O)CC1(COC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC1(COC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-5-18-10(15)6-13(8-17-9-13)7-14-11(16)19-12(2,3)4/h5-9H2,1-4H3,(H,14,16)
• InChIKey: YRESHJZTCVBNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-({[(tert-butoxy)carbonyl]amino}methyl)oxetan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-(3-{[(tert-butoxycarbonyl)amino]methyl}oxetan-3-yl)acetate
• Synonyms: Ethyl (3-{[(tert-butoxycarbonyl)amino]methyl}-3-oxetanyl)acetate

Database IDs

• MDL Number: MFCD14586427
• PubChem SID: 162230653
• PubChem CID: 71309769

CALCULATED PROPERTIES

• Acid pKa: 15.053316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7161327
• LogD (pH = 7.4): 0.7161327
• Log P: 0.7161327
• Molar Refractivity: 68.7575 cm^3
• Polarizability: 27.389286 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H23NO5

DETAILS

Sigma Aldrich - L500313

Other Notes
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