ethyl 3-imidazol-1-ylpropanoate

C8H12N2O2 — CID 11845203

IUPACethyl 3-imidazol-1-ylpropanoate
SMILESCCOC(=O)CCn1ccnc1
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3
InChIKeyKKKUPBGJXHDOFE-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.84
Rot. Bonds4

About ethyl 3-imidazol-1-ylpropanoate

ethyl 3-imidazol-1-ylpropanoate (PubChem CID 11845203) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-imidazol-1-ylpropanoate
PubChem CID11845203
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 3-imidazol-1-ylpropanoate
SMILESCCOC(=O)CCn1ccnc1
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3
InChIKeyKKKUPBGJXHDOFE-UHFFFAOYSA-N
XLogP0.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-imidazol-1-ylpropanoate?
The IUPAC name of ethyl 3-imidazol-1-ylpropanoate (CID 11845203) is ethyl 3-imidazol-1-ylpropanoate.
What is the SMILES notation for ethyl 3-imidazol-1-ylpropanoate?
The canonical SMILES for ethyl 3-imidazol-1-ylpropanoate is CCOC(=O)CCn1ccnc1.
What is the InChIKey of ethyl 3-imidazol-1-ylpropanoate?
The InChIKey is KKKUPBGJXHDOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3.
What are the key properties of ethyl 3-imidazol-1-ylpropanoate?
ethyl 3-imidazol-1-ylpropanoate has a molecular weight of 168.20 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imidazol-1-ylpropanoate is sourced from PubChem (CID 11845203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).