ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate

C11H18N2O2 — CID 22091061

IUPACethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(C)(C)n1cnc(C)c1
InChIInChI=1S/C11H18N2O2/c1-5-15-10(14)6-11(3,4)13-7-9(2)12-8-13/h7-8H,5-6H2,1-4H3
InChIKeyPEAHQXCVCXMVEC-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.88
Rot. Bonds4

About ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate

ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate (PubChem CID 22091061) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate
PubChem CID22091061
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(C)(C)n1cnc(C)c1
InChIInChI=1S/C11H18N2O2/c1-5-15-10(14)6-11(3,4)13-7-9(2)12-8-13/h7-8H,5-6H2,1-4H3
InChIKeyPEAHQXCVCXMVEC-UHFFFAOYSA-N
XLogP1.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-methyl-1H-imidazol-1-yl)acetate
CID 237336
(2R)-4-(1,4-dimethylimidazol-2-yl)oxy-N,N-dimethylbutan-2-amine
CID 71716729
methyl 3-(1-methyl-1H-imidazol-5-yl)prop-2-ynoate
CID 103512298
Methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 91598721
(3S)-3-methyl-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
CID 144642214
Ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
CID 170316914
(1,4-Dimethylimidazol-2-yl) acetate
CID 90714565
Methyl 3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 144028878
Tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate
CID 167745083
Ethyl 2-(5-methylimidazol-1-yl)acetate;hydrochloride
CID 24195725
Ethyl 2-(2,5-dimethylimidazol-1-yl)acetate
CID 24195727
Ethyl 5-methylimidazol-1-ylacteate
CID 426634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate (CID 22091061) is ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate is CCOC(=O)CC(C)(C)n1cnc(C)c1.
What is the InChIKey of ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate?
The InChIKey is PEAHQXCVCXMVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-15-10(14)6-11(3,4)13-7-9(2)12-8-13/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate?
ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate has a molecular weight of 210.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(4-methylimidazol-1-yl)butanoate is sourced from PubChem (CID 22091061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).