diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate

C12H19NO6 — CID 533704

IUPACdiethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
SMILESCCOC(=O)C/N=C/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19NO6/c1-4-17-10(14)8-13-7-9(11(15)18-5-2)12(16)19-6-3/h7,9H,4-6,8H2,1-3H3/b13-7+
InChIKeyWWOOYWSLUFUQHA-NTUHNPAUSA-N
MW273.29 g/mol
LogP0.36
Rot. Bonds8

About diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate

diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate (PubChem CID 533704) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
PubChem CID533704
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Namediethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
SMILESCCOC(=O)C/N=C/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19NO6/c1-4-17-10(14)8-13-7-9(11(15)18-5-2)12(16)19-6-3/h7,9H,4-6,8H2,1-3H3/b13-7+
InChIKeyWWOOYWSLUFUQHA-NTUHNPAUSA-N
XLogP0.36
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.36
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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Related Compounds

Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
Malonic acid, 2-[1-(carbethoxymethylimino)ethyl]-, diethyl ester
CID 597690
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Diethyl 2-(cyclopropyliminomethyl)propanedioate
CID 54266954
Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
Diethyl 2-(2-ethoxyethylideneamino)propanedioate
CID 117889929

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate (CID 533704) is diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate is CCOC(=O)C/N=C/C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The InChIKey is WWOOYWSLUFUQHA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-17-10(14)8-13-7-9(11(15)18-5-2)12(16)19-6-3/h7,9H,4-6,8H2,1-3H3/b13-7+.
What are the key properties of diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate has a molecular weight of 273.29 g/mol, XLogP of 0.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate is sourced from PubChem (CID 533704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).