ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate

C13H22N2O3 — CID 10491175

IUPACethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
SMILESCCCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
InChIInChI=1S/C13H22N2O3/c1-5-7-8-9-14-10(12(16)18-6-2)11(15-9)13(3,4)17/h17H,5-8H2,1-4H3,(H,14,15)
InChIKeyAYOYKQGWHGDCTQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate

ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate (PubChem CID 10491175) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
PubChem CID10491175
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
SMILESCCCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
InChIInChI=1S/C13H22N2O3/c1-5-7-8-9-14-10(12(16)18-6-2)11(15-9)13(3,4)17/h17H,5-8H2,1-4H3,(H,14,15)
InChIKeyAYOYKQGWHGDCTQ-UHFFFAOYSA-N
XLogP2.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate (CID 10491175) is ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate is CCCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1.
What is the InChIKey of ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?
The InChIKey is AYOYKQGWHGDCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-8-9-14-10(12(16)18-6-2)11(15-9)13(3,4)17/h17H,5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?
ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10491175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).