1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate

C11H17NO6 — CID 574732

IUPAC1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
SMILESCCOC(=O)C/N=C/C(C(=O)OC)C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-4-17-9(13)7-12-6-8(10(14)16-3)11(15)18-5-2/h6,8H,4-5,7H2,1-3H3/b12-6+
InChIKeyCSRACVOPWDRWDS-WUXMJOGZSA-N
MW259.26 g/mol
LogP-0.03
Rot. Bonds7

About 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate

1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate (PubChem CID 574732) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
PubChem CID574732
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
SMILESCCOC(=O)C/N=C/C(C(=O)OC)C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-4-17-9(13)7-12-6-8(10(14)16-3)11(15)18-5-2/h6,8H,4-5,7H2,1-3H3/b12-6+
InChIKeyCSRACVOPWDRWDS-WUXMJOGZSA-N
XLogP-0.03
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.03
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-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
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 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate (CID 574732) is 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate is CCOC(=O)C/N=C/C(C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The InChIKey is CSRACVOPWDRWDS-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17NO6/c1-4-17-9(13)7-12-6-8(10(14)16-3)11(15)18-5-2/h6,8H,4-5,7H2,1-3H3/b12-6+.
What are the key properties of 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate has a molecular weight of 259.26 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate is sourced from PubChem (CID 574732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).