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

C10H14N2O3 — CID 66116820

IUPACmethyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1cncn1C
InChIInChI=1S/C10H14N2O3/c1-7(4-9(13)15-3)10(14)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3
InChIKeyRFYOUXZKJHRLDE-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.80
Rot. Bonds4

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

methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate (PubChem CID 66116820) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
PubChem CID66116820
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1cncn1C
InChIInChI=1S/C10H14N2O3/c1-7(4-9(13)15-3)10(14)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3
InChIKeyRFYOUXZKJHRLDE-UHFFFAOYSA-N
XLogP0.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The IUPAC name of methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate (CID 66116820) is methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The canonical SMILES for methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate is COC(=O)CC(C)C(=O)c1cncn1C.
What is the InChIKey of methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The InChIKey is RFYOUXZKJHRLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(4-9(13)15-3)10(14)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3.
What are the key properties of methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate has a molecular weight of 210.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 66116820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).