ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate

C10H16N2O5S — CID 79471901

IUPACethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C10H16N2O5S/c1-5-16-9(13)10(2,3)8-11-7(12-17-8)6-18(4,14)15/h5-6H2,1-4H3
InChIKeyIWKODJALELOMKT-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.45
Rot. Bonds5

About ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate

ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79471901) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79471901
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Nameethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C10H16N2O5S/c1-5-16-9(13)10(2,3)8-11-7(12-17-8)6-18(4,14)15/h5-6H2,1-4H3
InChIKeyIWKODJALELOMKT-UHFFFAOYSA-N
XLogP0.45
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79471901) is ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)(C)c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is IWKODJALELOMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-5-16-9(13)10(2,3)8-11-7(12-17-8)6-18(4,14)15/h5-6H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 276.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).