ethyl 3-(2-methylimidazol-1-yl)propanoate

C9H14N2O2 — CID 2764366

IUPACethyl 3-(2-methylimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1ccnc1C
InChIInChI=1S/C9H14N2O2/c1-3-13-9(12)4-6-11-7-5-10-8(11)2/h5,7H,3-4,6H2,1-2H3
InChIKeyZWDNBRFFSIJPGQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.14
Rot. Bonds4

About ethyl 3-(2-methylimidazol-1-yl)propanoate

ethyl 3-(2-methylimidazol-1-yl)propanoate (PubChem CID 2764366) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-(2-methylimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylimidazol-1-yl)propanoate
PubChem CID2764366
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 3-(2-methylimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1ccnc1C
InChIInChI=1S/C9H14N2O2/c1-3-13-9(12)4-6-11-7-5-10-8(11)2/h5,7H,3-4,6H2,1-2H3
InChIKeyZWDNBRFFSIJPGQ-UHFFFAOYSA-N
XLogP1.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Ethyl-3-methylimidazolium acetate
CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
ethyl 2-(1-methyl-1H-imidazol-2-yl)-2-oxoacetate
CID 4160985
ethyl 1-methyl-1H-imidazole-2-carboxylate
CID 4261883
2-ethylhexyl 3-(2-methyl-1H-imidazol-1-yl)propanoate
CID 101860973

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-methylimidazol-1-yl)propanoate (CID 2764366) is ethyl 3-(2-methylimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methylimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methylimidazol-1-yl)propanoate is CCOC(=O)CCn1ccnc1C.
What is the InChIKey of ethyl 3-(2-methylimidazol-1-yl)propanoate?
The InChIKey is ZWDNBRFFSIJPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-13-9(12)4-6-11-7-5-10-8(11)2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of ethyl 3-(2-methylimidazol-1-yl)propanoate?
ethyl 3-(2-methylimidazol-1-yl)propanoate has a molecular weight of 182.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylimidazol-1-yl)propanoate is sourced from PubChem (CID 2764366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).