methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate

C12H18N2O2 — CID 116880499

IUPACmethyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ncc(C2CCC2)[nH]1
InChIInChI=1S/C12H18N2O2/c1-12(2,11(15)16-3)10-13-7-9(14-10)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyCKHHBXBHAHJSKL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.13
Rot. Bonds3

About methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate

methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate (PubChem CID 116880499) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate
PubChem CID116880499
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ncc(C2CCC2)[nH]1
InChIInChI=1S/C12H18N2O2/c1-12(2,11(15)16-3)10-13-7-9(14-10)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyCKHHBXBHAHJSKL-UHFFFAOYSA-N
XLogP2.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate (CID 116880499) is methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate is COC(=O)C(C)(C)c1ncc(C2CCC2)[nH]1.
What is the InChIKey of methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate?
The InChIKey is CKHHBXBHAHJSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,11(15)16-3)10-13-7-9(14-10)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate?
methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate has a molecular weight of 222.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 116880499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).