tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate

C13H22N2O3 — CID 126692369

IUPACtert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate
SMILESCCOc1nc(C)c(CC)n1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-10-9(3)14-11(17-8-2)15(10)12(16)18-13(4,5)6/h7-8H2,1-6H3
InChIKeyNDAKJZNMMPGWFX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate

tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate (PubChem CID 126692369) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate
PubChem CID126692369
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate
SMILESCCOc1nc(C)c(CC)n1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-10-9(3)14-11(17-8-2)15(10)12(16)18-13(4,5)6/h7-8H2,1-6H3
InChIKeyNDAKJZNMMPGWFX-UHFFFAOYSA-N
XLogP2.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate (CID 126692369) is tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate is CCOc1nc(C)c(CC)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate?
The InChIKey is NDAKJZNMMPGWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7-10-9(3)14-11(17-8-2)15(10)12(16)18-13(4,5)6/h7-8H2,1-6H3.
What are the key properties of tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate?
tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethoxy-5-ethyl-4-methylimidazole-1-carboxylate is sourced from PubChem (CID 126692369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).