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

C10H13NO5S — CID 115085795

IUPAC3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C2CCCS2(=O)=O)o1
InChIInChI=1S/C10H13NO5S/c12-9(13)4-3-7-6-11-10(16-7)8-2-1-5-17(8,14)15/h6,8H,1-5H2,(H,12,13)
InChIKeySSHCXMQEVMUOEK-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.94
Rot. Bonds4

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

3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115085795) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid
PubChem CID115085795
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C2CCCS2(=O)=O)o1
InChIInChI=1S/C10H13NO5S/c12-9(13)4-3-7-6-11-10(16-7)8-2-1-5-17(8,14)15/h6,8H,1-5H2,(H,12,13)
InChIKeySSHCXMQEVMUOEK-UHFFFAOYSA-N
XLogP0.94
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid (CID 115085795) is 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCc1cnc(C2CCCS2(=O)=O)o1.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is SSHCXMQEVMUOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-9(13)4-3-7-6-11-10(16-7)8-2-1-5-17(8,14)15/h6,8H,1-5H2,(H,12,13).
What are the key properties of 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid?
3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115085795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).