3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid

C11H14F3N3O2S — CID 107304449

IUPAC3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C11H14F3N3O2S/c1-6(2)10(8(18)19)3-4-17(5-10)9-15-7(16-20-9)11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyKKIRMUCYXKTRBD-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.49
Rot. Bonds3

About 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 107304449) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID107304449
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C11H14F3N3O2S/c1-6(2)10(8(18)19)3-4-17(5-10)9-15-7(16-20-9)11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyKKIRMUCYXKTRBD-UHFFFAOYSA-N
XLogP2.49
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Methyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65268133
1-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65270579
1-(3-Propyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65270581
1-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65270630
1-(3-Tert-butyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65270631
1-(3-Ethyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65270632
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304327
4-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304329
4-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304330
4-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304331
3-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304335
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (CID 107304449) is 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is KKIRMUCYXKTRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-6(2)10(8(18)19)3-4-17(5-10)9-15-7(16-20-9)11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107304449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).