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

C9H10F3N3O2S — CID 107304445

IUPAC3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2nc(C(F)(F)F)ns2)C1C(=O)O
InChIInChI=1S/C9H10F3N3O2S/c1-4-2-3-15(5(4)6(16)17)8-13-7(14-18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyYUGVTJMFJKTZBB-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.86
Rot. Bonds2

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

3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (PubChem CID 107304445) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
PubChem CID107304445
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2nc(C(F)(F)F)ns2)C1C(=O)O
InChIInChI=1S/C9H10F3N3O2S/c1-4-2-3-15(5(4)6(16)17)8-13-7(14-18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyYUGVTJMFJKTZBB-UHFFFAOYSA-N
XLogP1.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304252
4-Hydroxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304256
4-Methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304262
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304354
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304389
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid
CID 107304411
2-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304433
4-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304443
2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107304446
2-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304448
3-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304450
Ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylate
CID 107305868

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (CID 107304445) is 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is CC1CCN(c2nc(C(F)(F)F)ns2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YUGVTJMFJKTZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-4-2-3-15(5(4)6(16)17)8-13-7(14-18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107304445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).