3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid

C11H17NO6 — CID 57360890

IUPAC3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C/N=C/C(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-4-17-8(13)6-12-7-11(3,9(14)15)10(16)18-5-2/h7H,4-6H2,1-3H3,(H,14,15)/b12-7+
InChIKeyARMQBFWWHCACQV-KPKJPENVSA-N
MW259.26 g/mol
LogP0.27
Rot. Bonds7

About 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid

3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid (PubChem CID 57360890) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid
PubChem CID57360890
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C/N=C/C(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-4-17-8(13)6-12-7-11(3,9(14)15)10(16)18-5-2/h7H,4-6H2,1-3H3,(H,14,15)/b12-7+
InChIKeyARMQBFWWHCACQV-KPKJPENVSA-N
XLogP0.27
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
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
Ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate
CID 129269186
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
CID 6995910
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995911
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995912
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995913
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995914
3-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid
CID 6995916
Diethyl 2-[(2-methoxy-2-oxoethyl)iminomethyl]propanedioate
CID 7074898
3-Ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate
CID 57360889

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid (CID 57360890) is 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid is CCOC(=O)C/N=C/C(C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is ARMQBFWWHCACQV-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17NO6/c1-4-17-8(13)6-12-7-11(3,9(14)15)10(16)18-5-2/h7H,4-6H2,1-3H3,(H,14,15)/b12-7+.
What are the key properties of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid?
3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 259.26 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 57360890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).