1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H13F3N2O4S — CID 63708523

IUPAC1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CSCN1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)10(9(19)20)1-2-15(5-10)7(17)3-16-6-21-4-8(16)18/h1-6H2,(H,19,20)
InChIKeyBAHQQOUPIVYCOO-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.38
Rot. Bonds3

About 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708523) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708523
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CSCN1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)10(9(19)20)1-2-15(5-10)7(17)3-16-6-21-4-8(16)18/h1-6H2,(H,19,20)
InChIKeyBAHQQOUPIVYCOO-UHFFFAOYSA-N
XLogP0.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708523) is 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C1CSCN1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BAHQQOUPIVYCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c12-11(13,14)10(9(19)20)1-2-15(5-10)7(17)3-16-6-21-4-8(16)18/h1-6H2,(H,19,20).
What are the key properties of 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).