ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate

C13H23NO4 — CID 129269186

IUPACethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate
SMILESCCOC(=O)C(C)(/C=N/C)COC(=O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-17-11(16)13(5,8-14-6)9-18-10(15)12(2,3)4/h8H,7,9H2,1-6H3/b14-8+
InChIKeyJFHYKTPMEMCUOA-RIYZIHGNSA-N
MW257.33 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate

ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate (PubChem CID 129269186) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate
PubChem CID129269186
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate
SMILESCCOC(=O)C(C)(/C=N/C)COC(=O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-17-11(16)13(5,8-14-6)9-18-10(15)12(2,3)4/h8H,7,9H2,1-6H3/b14-8+
InChIKeyJFHYKTPMEMCUOA-RIYZIHGNSA-N
XLogP1.85
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
CID 6995909
3-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate
CID 6995915
Diethyl 2-[(2-methoxy-2-oxoethyl)iminomethyl]propanedioate
CID 7074898
(3-Ethoxy-2,2-dimethyl-3-oxopropylidene)-dimethylazanium
CID 12349174
3-Ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate
CID 57360889
3-Ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoic acid
CID 57360890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate (CID 129269186) is ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate is CCOC(=O)C(C)(/C=N/C)COC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate?
The InChIKey is JFHYKTPMEMCUOA-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-17-11(16)13(5,8-14-6)9-18-10(15)12(2,3)4/h8H,7,9H2,1-6H3/b14-8+.
What are the key properties of ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate?
ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate has a molecular weight of 257.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-methyliminopropanoate is sourced from PubChem (CID 129269186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).