diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate

C13H21NO6 — CID 597690

IUPACdiethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate
SMILESCCOC(=O)C/N=C(\C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21NO6/c1-5-18-10(15)8-14-9(4)11(12(16)19-6-2)13(17)20-7-3/h11H,5-8H2,1-4H3/b14-9+
InChIKeyDTKVGYSDFPBXLH-NTEUORMPSA-N
MW287.31 g/mol
LogP0.75
Rot. Bonds8

About diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate

diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate (PubChem CID 597690) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate
PubChem CID597690
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namediethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate
SMILESCCOC(=O)C/N=C(\C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21NO6/c1-5-18-10(15)8-14-9(4)11(12(16)19-6-2)13(17)20-7-3/h11H,5-8H2,1-4H3/b14-9+
InChIKeyDTKVGYSDFPBXLH-NTEUORMPSA-N
XLogP0.75
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate?
The IUPAC name of diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate (CID 597690) is diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate.
What is the SMILES notation for diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate?
The canonical SMILES for diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate is CCOC(=O)C/N=C(\C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate?
The InChIKey is DTKVGYSDFPBXLH-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-18-10(15)8-14-9(4)11(12(16)19-6-2)13(17)20-7-3/h11H,5-8H2,1-4H3/b14-9+.
What are the key properties of diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate?
diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate has a molecular weight of 287.31 g/mol, XLogP of 0.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]propanedioate is sourced from PubChem (CID 597690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).