ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate

C11H16N2O4 — CID 58066151

IUPACethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nccn1CCOC
InChIInChI=1S/C11H16N2O4/c1-3-17-10(15)8-9(14)11-12-4-5-13(11)6-7-16-2/h4-5H,3,6-8H2,1-2H3
InChIKeyUHHBRGBCNUZAFO-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.67
Rot. Bonds7

About ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate

ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate (PubChem CID 58066151) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate
PubChem CID58066151
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nccn1CCOC
InChIInChI=1S/C11H16N2O4/c1-3-17-10(15)8-9(14)11-12-4-5-13(11)6-7-16-2/h4-5H,3,6-8H2,1-2H3
InChIKeyUHHBRGBCNUZAFO-UHFFFAOYSA-N
XLogP0.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate (CID 58066151) is ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1nccn1CCOC.
What is the InChIKey of ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate?
The InChIKey is UHHBRGBCNUZAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-17-10(15)8-9(14)11-12-4-5-13(11)6-7-16-2/h4-5H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate?
ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate has a molecular weight of 240.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate is sourced from PubChem (CID 58066151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).