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

C13H20N2O3 — CID 126692404

IUPACtert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate
SMILESC=Cc1c(C)nc(OCC)n1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-7-10-9(3)14-11(17-8-2)15(10)12(16)18-13(4,5)6/h7H,1,8H2,2-6H3
InChIKeyBQTJQTNSCJDGOE-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.02
Rot. Bonds3

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

tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate (PubChem CID 126692404) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate
PubChem CID126692404
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate
SMILESC=Cc1c(C)nc(OCC)n1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-7-10-9(3)14-11(17-8-2)15(10)12(16)18-13(4,5)6/h7H,1,8H2,2-6H3
InChIKeyBQTJQTNSCJDGOE-UHFFFAOYSA-N
XLogP3.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate (CID 126692404) is tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate is C=Cc1c(C)nc(OCC)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate?
The InChIKey is BQTJQTNSCJDGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7-10-9(3)14-11(17-8-2)15(10)12(16)18-13(4,5)6/h7H,1,8H2,2-6H3.
What are the key properties of tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate?
tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethenyl-2-ethoxy-4-methylimidazole-1-carboxylate is sourced from PubChem (CID 126692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).