4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid

C11H14N2O3 — CID 66161909

IUPAC4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1cncn1C1CC1)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-7(11(15)16)4-10(14)9-5-12-6-13(9)8-2-3-8/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyUVZMGJHQJSDBIC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.51
Rot. Bonds5

About 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid

4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 66161909) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
PubChem CID66161909
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1cncn1C1CC1)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-7(11(15)16)4-10(14)9-5-12-6-13(9)8-2-3-8/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyUVZMGJHQJSDBIC-UHFFFAOYSA-N
XLogP1.51
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
CID 66142305
3-[4-(3-cyclopropylimidazol-4-yl)phenyl]-2-methylpropanoic acid
CID 115054937
3-cyclopentylimidazole-4-carboxylic acid
CID 83875408
3-(3-cyclopropylimidazol-4-yl)-3-hydroxypropanoic acid
CID 66142482
2-(3-cyclopentylimidazol-4-yl)propanoic acid
CID 83883850
(2S)-2-[(3-cyclopropylimidazol-4-yl)methylamino]propanoic acid
CID 83194284
2-(3-cyclopropylimidazol-4-yl)-2-(methylamino)acetic acid
CID 66140041
ethyl 3-(3-cyclopropylimidazol-4-yl)-3-(dimethylamino)propanoate
CID 66139484
3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile
CID 66164484
3-(oxan-4-yl)imidazole-4-carboxylic acid
CID 83679108
1-(3-cyclopropylimidazol-4-yl)-3-methylbutan-1-ol
CID 66141454
3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid
CID 66142290

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid (CID 66161909) is 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1cncn1C1CC1)C(=O)O.
What is the InChIKey of 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is UVZMGJHQJSDBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(11(15)16)4-10(14)9-5-12-6-13(9)8-2-3-8/h5-8H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid?
4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 66161909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).