ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate

C14H22N2O5 — CID 115278513

IUPACethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(C2COCCO2)no1
InChIInChI=1S/C14H22N2O5/c1-4-14(5-2,13(17)19-6-3)12-15-11(16-21-12)10-9-18-7-8-20-10/h10H,4-9H2,1-3H3
InChIKeyDDJVOJSCOYBSJV-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate

ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate (PubChem CID 115278513) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
PubChem CID115278513
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nameethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(C2COCCO2)no1
InChIInChI=1S/C14H22N2O5/c1-4-14(5-2,13(17)19-6-3)12-15-11(16-21-12)10-9-18-7-8-20-10/h10H,4-9H2,1-3H3
InChIKeyDDJVOJSCOYBSJV-UHFFFAOYSA-N
XLogP1.78
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate?
The IUPAC name of ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate (CID 115278513) is ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate.
What is the SMILES notation for ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate?
The canonical SMILES for ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate is CCOC(=O)C(CC)(CC)c1nc(C2COCCO2)no1.
What is the InChIKey of ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate?
The InChIKey is DDJVOJSCOYBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-14(5-2,13(17)19-6-3)12-15-11(16-21-12)10-9-18-7-8-20-10/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate?
ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate is sourced from PubChem (CID 115278513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).