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

C10H14N2O3 — CID 66132995

IUPACmethyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate
SMILESCCn1cncc1C(=O)CCC(=O)OC
InChIInChI=1S/C10H14N2O3/c1-3-12-7-11-6-8(12)9(13)4-5-10(14)15-2/h6-7H,3-5H2,1-2H3
InChIKeyVSBWABVKGMWORC-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.04
Rot. Bonds5

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

methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate (PubChem CID 66132995) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate
PubChem CID66132995
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate
SMILESCCn1cncc1C(=O)CCC(=O)OC
InChIInChI=1S/C10H14N2O3/c1-3-12-7-11-6-8(12)9(13)4-5-10(14)15-2/h6-7H,3-5H2,1-2H3
InChIKeyVSBWABVKGMWORC-UHFFFAOYSA-N
XLogP1.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-ethylimidazol-4-yl)-3-methyl-4-oxobutanoate
CID 66133202
1-(3-propylimidazol-4-yl)pentane-1,4-dione
CID 66131342
methyl 3-[(3-ethylimidazol-4-yl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536390
5-[(E)-but-2-en-2-yl]-1-ethylimidazole
CID 144852857
(E)-2-(3-ethylimidazol-4-yl)pent-2-enoic acid
CID 134433906
methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
(3-ethylimidazol-4-yl)-piperazin-1-ylmethanone
CID 83883937
2-(dimethylamino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66133106
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746
N'-amino-3-ethylimidazole-4-carboximidamide
CID 66135665
(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate
CID 174878171

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate (CID 66132995) is methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate is CCn1cncc1C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate?
The InChIKey is VSBWABVKGMWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-12-7-11-6-8(12)9(13)4-5-10(14)15-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate?
methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate has a molecular weight of 210.23 g/mol, XLogP of 1.04, 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)-4-oxobutanoate is sourced from PubChem (CID 66132995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).