ethyl 2-({2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]ethyl}(2-ethoxy-2-oxoethyl)amino)acetate

• ChemBase ID: 167283
• Molecular Formular: C18H22N2O7
• Molecular Mass: 378.37648
• Monoisotopic Mass: 378.14270105
• SMILES: N1(OCCN(CC(=O)OCC)CC(=O)OCC)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CCOC(=O)CN(CC(=O)OCC)CCON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H22N2O7/c1-3-25-15(21)11-19(12-16(22)26-4-2)9-10-27-20-17(23)13-7-5-6-8-14(13)18(20)24/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: MWQLVWKMTVLBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]ethyl}(2-ethoxy-2-oxoethyl)amino)acetate
• IUPAC Traditional name: ethyl 2-({2-[(1,3-dioxoisoindol-2-yl)oxy]ethyl}(2-ethoxy-2-oxoethyl)amino)acetate
• Synonyms: N-[2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]ethyl]-N-(2-ethoxy-2-oxoethyl)glycine Ethyl Ester; Diethyl N-[(2-Phthalimido)oxy]ethyl-N,N-Di-ethanoate

Database IDs

• CAS Number: 156491-74-6
• PubChem SID: 162261416
• PubChem CID: 10045186

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.045114
• LogD (pH = 7.4): 1.048178
• Log P: 1.0482172
• Molar Refractivity: 94.7854 cm^3
• Polarizability: 36.439064 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D444775

Intermediate in the preparation of chelating agents.

REFERENCES

• Yoda, R., et al.; Chem. Pharm. Bull., 42, 686 (1994)