methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate

C10H14N2O3 — CID 66116822

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

About methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate

methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate (PubChem CID 66116822) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
PubChem CID66116822
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1cncn1C
InChIInChI=1S/C10H14N2O3/c1-7(10(14)15-3)4-9(13)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3
InChIKeyKIXZFXDQQXFTFD-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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Related Compounds

2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
CID 66142305
N-(2-methoxyethoxy)-3-methylimidazole-4-carboxamide
CID 103511267
N-(1,1-dimethoxypropan-2-yl)-3-methylimidazole-4-carboxamide
CID 103511037
(2S)-5-amino-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 103510485
2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510498
4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
CID 66161909
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
CID 125445492
N-(1-hydroxy-3-methoxypropan-2-yl)-3-methylimidazole-4-carboxamide
CID 106182939
N-[2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
CID 122568960
methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
CID 66117010
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
CID 53253986

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The IUPAC name of methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate (CID 66116822) is methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The canonical SMILES for methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate is COC(=O)C(C)CC(=O)c1cncn1C.
What is the InChIKey of methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The InChIKey is KIXZFXDQQXFTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(10(14)15-3)4-9(13)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate?
methyl 2-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 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 66116822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).