ethyl 2-tert-butyl-1H-imidazole-5-carboxylate

C10H16N2O2 — CID 3006268

IUPACethyl 2-tert-butyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2O2/c1-5-14-8(13)7-6-11-9(12-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyYBERGEOKLWCROJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds2

About ethyl 2-tert-butyl-1H-imidazole-5-carboxylate

ethyl 2-tert-butyl-1H-imidazole-5-carboxylate (PubChem CID 3006268) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-tert-butyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-1H-imidazole-5-carboxylate
PubChem CID3006268
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 2-tert-butyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2O2/c1-5-14-8(13)7-6-11-9(12-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyYBERGEOKLWCROJ-UHFFFAOYSA-N
XLogP1.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-1H-imidazole-5-carboxylate (CID 3006268) is ethyl 2-tert-butyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(C(C)(C)C)[nH]1.
What is the InChIKey of ethyl 2-tert-butyl-1H-imidazole-5-carboxylate?
The InChIKey is YBERGEOKLWCROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-14-8(13)7-6-11-9(12-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of ethyl 2-tert-butyl-1H-imidazole-5-carboxylate?
ethyl 2-tert-butyl-1H-imidazole-5-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 3006268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).