tert-butyl 2-imidazol-1-yl-2-oxoacetate

C9H12N2O3 — CID 11217804

IUPACtert-butyl 2-imidazol-1-yl-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)n1ccnc1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)7(12)11-5-4-10-6-11/h4-6H,1-3H3
InChIKeyOADVCRKWTJARKI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.87
Rot. Bonds

About tert-butyl 2-imidazol-1-yl-2-oxoacetate

tert-butyl 2-imidazol-1-yl-2-oxoacetate (PubChem CID 11217804) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is tert-butyl 2-imidazol-1-yl-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-imidazol-1-yl-2-oxoacetate
PubChem CID11217804
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nametert-butyl 2-imidazol-1-yl-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)n1ccnc1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)7(12)11-5-4-10-6-11/h4-6H,1-3H3
InChIKeyOADVCRKWTJARKI-UHFFFAOYSA-N
XLogP0.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
tert-butyl 1H-imidazole-1-carboxylate
CID 521262
Methyl 1H-imidazol-1-ylacetate
CID 557332
tert-butyl 2-(2-formyl-1H-imidazol-1-yl)acetate
CID 58291458
tert-butyl 2-(4-bromo-1H-imidazol-1-yl)acetate
CID 59599442
3-(2-Ethoxy-2-oxoethyl)-1-methyl-1H-imidazol-3-ium bromide
CID 13692525
tert-butyl 2-(2-amino-1H-imidazol-1-yl)acetate
CID 151879591
tert-Butyl (1H-imidazol-1-yl)acetate
CID 10103810
1-Ethyl ester methyl-3-methylimidazolium chloride
CID 11542996
1-(1H-Imidazol-1-yl)-2-methoxyethan-1-one
CID 12883809
Methyl 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 13692524
Tert-butyl 3-methylimidazol-3-ium-1-carboxylate
CID 20039073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-imidazol-1-yl-2-oxoacetate?
The IUPAC name of tert-butyl 2-imidazol-1-yl-2-oxoacetate (CID 11217804) is tert-butyl 2-imidazol-1-yl-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-imidazol-1-yl-2-oxoacetate?
The canonical SMILES for tert-butyl 2-imidazol-1-yl-2-oxoacetate is CC(C)(C)OC(=O)C(=O)n1ccnc1.
What is the InChIKey of tert-butyl 2-imidazol-1-yl-2-oxoacetate?
The InChIKey is OADVCRKWTJARKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)7(12)11-5-4-10-6-11/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-imidazol-1-yl-2-oxoacetate?
tert-butyl 2-imidazol-1-yl-2-oxoacetate has a molecular weight of 196.21 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-imidazol-1-yl-2-oxoacetate is sourced from PubChem (CID 11217804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).