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

C12H20N2O5S — CID 79475476

IUPACethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C12H20N2O5S/c1-5-18-12(15)9(6-8(2)3)11-13-10(14-19-11)7-20(4,16)17/h8-9H,5-7H2,1-4H3
InChIKeyYPKJWMKXAUVVQK-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.31
Rot. Bonds7

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

ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate (PubChem CID 79475476) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
PubChem CID79475476
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Nameethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C12H20N2O5S/c1-5-18-12(15)9(6-8(2)3)11-13-10(14-19-11)7-20(4,16)17/h8-9H,5-7H2,1-4H3
InChIKeyYPKJWMKXAUVVQK-UHFFFAOYSA-N
XLogP1.31
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475320
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)butanoate
CID 79020202
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352639
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62472893
ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116632875
ethyl 2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-4-methylpentanoate
CID 79481205
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
ethyl 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79482082
(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
ethyl 4-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 104789036
ethyl 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79475173
1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55230884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate (CID 79475476) is ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate is CCOC(=O)C(CC(C)C)c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The InChIKey is YPKJWMKXAUVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-5-18-12(15)9(6-8(2)3)11-13-10(14-19-11)7-20(4,16)17/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate has a molecular weight of 304.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate is sourced from PubChem (CID 79475476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).