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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Related Compounds

3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115085926
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086428
2-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115082868
3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086113
3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086271
3-[2-(2-methyloxolan-2-yl)-1,3-oxazol-5-yl]propanoic acid
CID 115034900
2-(2-pyrrolidin-2-yl-1,3-oxazol-5-yl)acetic acid
CID 115085791
2-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-5-yl]acetic acid
CID 115085180
3-(5-cycloheptyl-1,3-oxazol-2-yl)propanoic acid
CID 115042041
3-(5-propyl-1,3-oxazol-2-yl)propanoic acid
CID 115016405
3-(5-cyclopentylfuran-2-yl)propanoic acid
CID 83820418
3-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 115087405

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).