ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate

• ChemBase ID: 136390
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: CCOC(=O)CC1(COC1)N1CC(C1)O
• Canonical SMILES: CCOC(=O)CC1(COC1)N1CC(C1)O
• InChI: InChI=1S/C10H17NO4/c1-2-15-9(13)3-10(6-14-7-10)11-4-8(12)5-11/h8,12H,2-7H2,1H3
• InChIKey: LJRRDGQNJWTSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate
• Synonyms: Ethyl [3-(3-hydroxy-1-azetidinyl)-3-oxetanyl]acetate

Database IDs

• MDL Number: MFCD14586435
• PubChem SID: 162230660
• PubChem CID: 71309772

CALCULATED PROPERTIES

• Acid pKa: 14.791172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7268933
• LogD (pH = 7.4): -0.630338
• Log P: -0.62895703
• Molar Refractivity: 52.9176 cm^3
• Polarizability: 21.367636 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H17NO4

DETAILS

Sigma Aldrich - L500380

Other Notes
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