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

C10H12F3N3O2S — CID 107304335

IUPAC3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-2-9(7(17)18)3-4-16(5-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeyFXFMBLZGSRTUDD-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.25
Rot. Bonds3

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

3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 107304335) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID107304335
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-2-9(7(17)18)3-4-16(5-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeyFXFMBLZGSRTUDD-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(1,2,4-Thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65270580
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
4-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304263
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (CID 107304335) is 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is FXFMBLZGSRTUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-2-9(7(17)18)3-4-16(5-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107304335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).