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

C9H12N2O5S — CID 115048591

IUPAC3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H12N2O5S/c12-8(13)2-1-7-10-9(16-11-7)6-3-4-17(14,15)5-6/h6H,1-5H2,(H,12,13)
InChIKeyUFDWHGHMKWKPND-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.01
Rot. Bonds4

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

3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 115048591) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID115048591
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H12N2O5S/c12-8(13)2-1-7-10-9(16-11-7)6-3-4-17(14,15)5-6/h6H,1-5H2,(H,12,13)
InChIKeyUFDWHGHMKWKPND-UHFFFAOYSA-N
XLogP-0.01
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077232
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115337078
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058
5-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 64904149
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115045802
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]butanoic acid
CID 55006231
3-[3-(2-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 119043582
3-[tert-butyl-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
CID 61495057
2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115077063

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid (CID 115048591) is 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid is O=C(O)CCc1noc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is UFDWHGHMKWKPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-8(13)2-1-7-10-9(16-11-7)6-3-4-17(14,15)5-6/h6H,1-5H2,(H,12,13).
What are the key properties of 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid?
3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 260.27 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 115048591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).