methyl 2-(4,5-dimethylimidazol-1-yl)propanoate

C9H14N2O2 — CID 62350544

IUPACmethyl 2-(4,5-dimethylimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1cnc(C)c1C
InChIInChI=1S/C9H14N2O2/c1-6-7(2)11(5-10-6)8(3)9(12)13-4/h5,8H,1-4H3
InChIKeyBPPLTCNYDVHUKT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds2

About methyl 2-(4,5-dimethylimidazol-1-yl)propanoate

methyl 2-(4,5-dimethylimidazol-1-yl)propanoate (PubChem CID 62350544) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-(4,5-dimethylimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethylimidazol-1-yl)propanoate
PubChem CID62350544
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 2-(4,5-dimethylimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1cnc(C)c1C
InChIInChI=1S/C9H14N2O2/c1-6-7(2)11(5-10-6)8(3)9(12)13-4/h5,8H,1-4H3
InChIKeyBPPLTCNYDVHUKT-UHFFFAOYSA-N
XLogP1.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid
CID 82413382
2-(4,5-dimethylimidazol-1-yl)-N,N-dimethylpropanamide
CID 116621752
2-(4,5-dimethylimidazol-1-yl)-N'-hydroxypropanimidamide
CID 62352168
N-(5-amino-2-fluorophenyl)-2-(4,5-dimethylimidazol-1-yl)propanamide
CID 62349835
methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate
CID 118970218
methyl (2S)-2-(2-oxopyrimidin-1-yl)propanoate
CID 125113147
1-(3-chlorophenyl)-2-(4,5-dimethylimidazol-1-yl)propan-1-one
CID 62349880
methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate
CID 102969607
methyl (2R)-2-(2,5-dimethylpyrrol-1-yl)propanoate
CID 92670417
4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708137
methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
CID 82561216
methyl 2-[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]propanoate
CID 170887419

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethylimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-(4,5-dimethylimidazol-1-yl)propanoate (CID 62350544) is methyl 2-(4,5-dimethylimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(4,5-dimethylimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(4,5-dimethylimidazol-1-yl)propanoate is COC(=O)C(C)n1cnc(C)c1C.
What is the InChIKey of methyl 2-(4,5-dimethylimidazol-1-yl)propanoate?
The InChIKey is BPPLTCNYDVHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-7(2)11(5-10-6)8(3)9(12)13-4/h5,8H,1-4H3.
What are the key properties of methyl 2-(4,5-dimethylimidazol-1-yl)propanoate?
methyl 2-(4,5-dimethylimidazol-1-yl)propanoate has a molecular weight of 182.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethylimidazol-1-yl)propanoate is sourced from PubChem (CID 62350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).