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

C12H18N2O4S — CID 79966783

IUPACethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H18N2O4S/c1-4-16-11(15)12(2,3)10-13-9(14-18-10)8-7-19-6-5-17-8/h8H,4-7H2,1-3H3
InChIKeyUWXKMYMQMGGJKC-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.71
Rot. Bonds4

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

ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79966783) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79966783
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H18N2O4S/c1-4-16-11(15)12(2,3)10-13-9(14-18-10)8-7-19-6-5-17-8/h8H,4-7H2,1-3H3
InChIKeyUWXKMYMQMGGJKC-UHFFFAOYSA-N
XLogP1.71
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.71
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-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79966783) is ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)(C)c1nc(C2CSCCO2)no1.
What is the InChIKey of ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is UWXKMYMQMGGJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-16-11(15)12(2,3)10-13-9(14-18-10)8-7-19-6-5-17-8/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 286.35 g/mol, XLogP of 1.71, 4 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-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79966783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).