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

C11H16N2O4S — CID 79965528

IUPACethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(C2CSCCO2)no1
InChIInChI=1S/C11H16N2O4S/c1-3-15-11(14)7(2)10-12-9(13-17-10)8-6-18-5-4-16-8/h7-8H,3-6H2,1-2H3
InChIKeyVXNAQDHAPZNFGY-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.54
Rot. Bonds4

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

ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79965528) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79965528
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Nameethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(C2CSCCO2)no1
InChIInChI=1S/C11H16N2O4S/c1-3-15-11(14)7(2)10-12-9(13-17-10)8-6-18-5-4-16-8/h7-8H,3-6H2,1-2H3
InChIKeyVXNAQDHAPZNFGY-UHFFFAOYSA-N
XLogP1.54
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79970557
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79962698
ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79966783
4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 79968839
N-ethyl-4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79970419
4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81083853
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79482118
(1R)-3-methylsulfanyl-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909541
ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474682
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79965528) is ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(C2CSCCO2)no1.
What is the InChIKey of ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is VXNAQDHAPZNFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-15-11(14)7(2)10-12-9(13-17-10)8-6-18-5-4-16-8/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 272.33 g/mol, XLogP of 1.54, 4 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-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79965528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).