2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate

C10H14NO6- — CID 6995909

IUPAC2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
SMILESCCOC(=O)C(/C=N/CC(=O)[O-])C(=O)OCC
InChIInChI=1S/C10H15NO6/c1-3-16-9(14)7(10(15)17-4-2)5-11-6-8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/p-1/b11-5+
InChIKeyPFHSNWRAZXBODS-VZUCSPMQSA-M
MW244.22 g/mol
LogP-1.45
Rot. Bonds7

About 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate

2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate (PubChem CID 6995909) has the molecular formula C10H14NO6- and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate.

Molecular Properties

Compound Name2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
PubChem CID6995909
Molecular FormulaC10H14NO6-
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
SMILESCCOC(=O)C(/C=N/CC(=O)[O-])C(=O)OCC
InChIInChI=1S/C10H15NO6/c1-3-16-9(14)7(10(15)17-4-2)5-11-6-8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/p-1/b11-5+
InChIKeyPFHSNWRAZXBODS-VZUCSPMQSA-M
XLogP-1.45
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-methanimidoylpropanedioate
CID 7318917
Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Diethyl 2-(cyclopropyliminomethyl)propanedioate
CID 54266954
Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
CID 88609045
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate
CID 129269186
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate?
The IUPAC name of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate (CID 6995909) is 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate.
What is the SMILES notation for 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate?
The canonical SMILES for 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate is CCOC(=O)C(/C=N/CC(=O)[O-])C(=O)OCC.
What is the InChIKey of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate?
The InChIKey is PFHSNWRAZXBODS-VZUCSPMQSA-M. The full InChI is InChI=1S/C10H15NO6/c1-3-16-9(14)7(10(15)17-4-2)5-11-6-8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/p-1/b11-5+.
What are the key properties of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate?
2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate has a molecular weight of 244.22 g/mol, XLogP of -1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate is sourced from PubChem (CID 6995909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).