ethyl 2-{3-[(2-acetamidoethyl)amino]oxetan-3-yl}acetate

• ChemBase ID: 136389
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: CCOC(=O)CC1(COC1)NCCNC(=O)C
• Canonical SMILES: CCOC(=O)CC1(COC1)NCCNC(=O)C
• InChI: InChI=1S/C11H20N2O4/c1-3-17-10(15)6-11(7-16-8-11)13-5-4-12-9(2)14/h13H,3-8H2,1-2H3,(H,12,14)
• InChIKey: JWJPILYOMUACBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[(2-acetamidoethyl)amino]oxetan-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{3-[(2-acetamidoethyl)amino]oxetan-3-yl}acetate
• Synonyms: Ethyl (3-{[2-(acetylamino)ethyl]amino}-3-oxetanyl)acetate

Database IDs

• MDL Number: MFCD14586434
• PubChem SID: 162230659
• PubChem CID: 71309771

CALCULATED PROPERTIES

• Acid pKa: 15.713859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8041456
• LogD (pH = 7.4): -1.3698624
• Log P: -1.1882823
• Molar Refractivity: 61.023 cm^3
• Polarizability: 24.525623 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H20N2O4

DETAILS

Sigma Aldrich - L500372

Other Notes
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