3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

C9H12N2O4S — CID 79965718

IUPAC3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CSCCO2)no1
InChIInChI=1S/C9H12N2O4S/c12-8(13)2-1-7-10-9(11-15-7)6-5-16-4-3-14-6/h6H,1-5H2,(H,12,13)
InChIKeyMWWOGUDCARXCNA-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.89
Rot. Bonds4

About 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 79965718) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID79965718
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CSCCO2)no1
InChIInChI=1S/C9H12N2O4S/c12-8(13)2-1-7-10-9(11-15-7)6-5-16-4-3-14-6/h6H,1-5H2,(H,12,13)
InChIKeyMWWOGUDCARXCNA-UHFFFAOYSA-N
XLogP0.89
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 79966103
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79968585
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 79962025
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79970410
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 64982441
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
1-cyclopropyl-N-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79968588
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525888
2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79966683

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 79965718) is 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(C2CSCCO2)no1.
What is the InChIKey of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is MWWOGUDCARXCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-8(13)2-1-7-10-9(11-15-7)6-5-16-4-3-14-6/h6H,1-5H2,(H,12,13).
What are the key properties of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 79965718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).