methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate

C11H16N2O3 — CID 66133202

IUPACmethyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate
SMILESCCn1cncc1C(=O)C(C)CC(=O)OC
InChIInChI=1S/C11H16N2O3/c1-4-13-7-12-6-9(13)11(15)8(2)5-10(14)16-3/h6-8H,4-5H2,1-3H3
InChIKeyIFYOIOCIFGJMQC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate

methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate (PubChem CID 66133202) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate
PubChem CID66133202
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate
SMILESCCn1cncc1C(=O)C(C)CC(=O)OC
InChIInChI=1S/C11H16N2O3/c1-4-13-7-12-6-9(13)11(15)8(2)5-10(14)16-3/h6-8H,4-5H2,1-3H3
InChIKeyIFYOIOCIFGJMQC-UHFFFAOYSA-N
XLogP1.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate
CID 66132995
methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746
methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
CID 66132058
methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate
CID 66153384
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
CID 66116822
2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
CID 66142305
3-amino-3-(3-ethylimidazol-4-yl)propanoic acid
CID 66132745
2-(dimethylamino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66133106
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
5-[(E)-but-2-en-2-yl]-1-ethylimidazole
CID 144852857

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate (CID 66133202) is methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate is CCn1cncc1C(=O)C(C)CC(=O)OC.
What is the InChIKey of methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate?
The InChIKey is IFYOIOCIFGJMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-13-7-12-6-9(13)11(15)8(2)5-10(14)16-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate?
methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate has a molecular weight of 224.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 66133202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).