3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid

C11H16N2O5S — CID 60951475

IUPAC3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCc1cc(C2CCCN2S(=O)(=O)CCC(=O)O)on1
InChIInChI=1S/C11H16N2O5S/c1-8-7-10(18-12-8)9-3-2-5-13(9)19(16,17)6-4-11(14)15/h7,9H,2-6H2,1H3,(H,14,15)
InChIKeyIBZNIQWPZSEEGL-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.92
Rot. Bonds5

About 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid

3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid (PubChem CID 60951475) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid
PubChem CID60951475
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCc1cc(C2CCCN2S(=O)(=O)CCC(=O)O)on1
InChIInChI=1S/C11H16N2O5S/c1-8-7-10(18-12-8)9-3-2-5-13(9)19(16,17)6-4-11(14)15/h7,9H,2-6H2,1H3,(H,14,15)
InChIKeyIBZNIQWPZSEEGL-UHFFFAOYSA-N
XLogP0.92
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid (CID 60951475) is 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid is Cc1cc(C2CCCN2S(=O)(=O)CCC(=O)O)on1.
What is the InChIKey of 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The InChIKey is IBZNIQWPZSEEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8-7-10(18-12-8)9-3-2-5-13(9)19(16,17)6-4-11(14)15/h7,9H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid?
3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 60951475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).