ethyl 3-(4-methylimidazol-1-yl)butanoate

C10H16N2O2 — CID 22091060

IUPACethyl 3-(4-methylimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(C)n1cnc(C)c1
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)5-9(3)12-6-8(2)11-7-12/h6-7,9H,4-5H2,1-3H3
InChIKeyRCRFLPOQIWFTPF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds4

About ethyl 3-(4-methylimidazol-1-yl)butanoate

ethyl 3-(4-methylimidazol-1-yl)butanoate (PubChem CID 22091060) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-(4-methylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylimidazol-1-yl)butanoate
PubChem CID22091060
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 3-(4-methylimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(C)n1cnc(C)c1
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)5-9(3)12-6-8(2)11-7-12/h6-7,9H,4-5H2,1-3H3
InChIKeyRCRFLPOQIWFTPF-UHFFFAOYSA-N
XLogP1.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 3-(4-methylimidazol-1-yl)butanoate (CID 22091060) is ethyl 3-(4-methylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(4-methylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-(4-methylimidazol-1-yl)butanoate is CCOC(=O)CC(C)n1cnc(C)c1.
What is the InChIKey of ethyl 3-(4-methylimidazol-1-yl)butanoate?
The InChIKey is RCRFLPOQIWFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-14-10(13)5-9(3)12-6-8(2)11-7-12/h6-7,9H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(4-methylimidazol-1-yl)butanoate?
ethyl 3-(4-methylimidazol-1-yl)butanoate has a molecular weight of 196.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylimidazol-1-yl)butanoate is sourced from PubChem (CID 22091060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).