ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate

C11H17NO5 — CID 91046606

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
SMILESCCOC(=O)C/N=C/C(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-4-16-10(14)7-12-6-9(8(3)13)11(15)17-5-2/h6,9H,4-5,7H2,1-3H3/b12-6+
InChIKeyATLFXQRMWUSNQP-WUXMJOGZSA-N
MW243.26 g/mol
LogP0.39
Rot. Bonds7

About ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate

ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate (PubChem CID 91046606) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
PubChem CID91046606
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
SMILESCCOC(=O)C/N=C/C(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-4-16-10(14)7-12-6-9(8(3)13)11(15)17-5-2/h6,9H,4-5,7H2,1-3H3/b12-6+
InChIKeyATLFXQRMWUSNQP-WUXMJOGZSA-N
XLogP0.39
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
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
Methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
CID 90897535
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549
Diethyl 2-[(2-methoxy-2-oxoethyl)iminomethyl]propanedioate
CID 7074898
Methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate
CID 7196694
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335850
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate (CID 91046606) is ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate is CCOC(=O)C/N=C/C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate?
The InChIKey is ATLFXQRMWUSNQP-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-16-10(14)7-12-6-9(8(3)13)11(15)17-5-2/h6,9H,4-5,7H2,1-3H3/b12-6+.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate?
ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate has a molecular weight of 243.26 g/mol, XLogP of 0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 91046606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).