2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid

C14H22N2O6Si — CID 177253844

IUPAC2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
SMILESCCOC(=O)c1ncc(C(=O)C(=O)O)n1COCC[Si](C)(C)C
InChIInChI=1S/C14H22N2O6Si/c1-5-22-14(20)12-15-8-10(11(17)13(18)19)16(12)9-21-6-7-23(2,3)4/h8H,5-7,9H2,1-4H3,(H,18,19)
InChIKeyKBSDDJXQLOHIHX-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.64
Rot. Bonds9

About 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid

2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid (PubChem CID 177253844) has the molecular formula C14H22N2O6Si and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
PubChem CID177253844
Molecular FormulaC14H22N2O6Si
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
SMILESCCOC(=O)c1ncc(C(=O)C(=O)O)n1COCC[Si](C)(C)C
InChIInChI=1S/C14H22N2O6Si/c1-5-22-14(20)12-15-8-10(11(17)13(18)19)16(12)9-21-6-7-23(2,3)4/h8H,5-7,9H2,1-4H3,(H,18,19)
InChIKeyKBSDDJXQLOHIHX-UHFFFAOYSA-N
XLogP1.64
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
ethyl 1-(2-iodosulfanylethoxymethyl)-5-methylimidazole-2-carboxylate
CID 143568023
ethyl 3-bromo-4-(2-trimethylsilylethoxymethyl)furo[3,2-b]pyrrole-5-carboxylate
CID 178180599
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
ethyl 2-methyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 22387741
ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
CID 169003747
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 3-(ethoxymethyl)-2-methylimidazole-4-carboxylate
CID 134840870

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid (CID 177253844) is 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid is CCOC(=O)c1ncc(C(=O)C(=O)O)n1COCC[Si](C)(C)C.
What is the InChIKey of 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid?
The InChIKey is KBSDDJXQLOHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6Si/c1-5-22-14(20)12-15-8-10(11(17)13(18)19)16(12)9-21-6-7-23(2,3)4/h8H,5-7,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid?
2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid has a molecular weight of 342.42 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 177253844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).