(cyanomethyl)(2-ethoxy-2-oxoethyl)amino 2,2-dimethylpropanoate

• ChemBase ID: 801378
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: O(C(=O)CN(OC(=O)C(C)(C)C)CC#N)CC
• Canonical SMILES: CCOC(=O)CN(OC(=O)C(C)(C)C)CC#N
• InChI: InChI=1S/C11H18N2O4/c1-5-16-9(14)8-13(7-6-12)17-10(15)11(2,3)4/h5,7-8H2,1-4H3
• InChIKey: XYQHNGZEXGNMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyanomethyl)(2-ethoxy-2-oxoethyl)amino 2,2-dimethylpropanoate
• IUPAC Traditional name: (cyanomethyl)(2-ethoxy-2-oxoethyl)amino 2,2-dimethylpropanoate
• Synonyms: ETHYL ((CYANOMETHYL)[(2,2-DIMETHYLPROPANOYL)OXY]AMINO)ACETATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8843207
• LogD (pH = 7.4): 0.8843207
• Log P: 0.8843207
• Molar Refractivity: 59.9781 cm^3
• Polarizability: 23.969967 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%