3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid

C10H12F3N3O2S — CID 107304411

IUPAC3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-9(19-15-8)16-4-3-6(5-16)1-2-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyRGOQBFNHBAFYHN-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.25
Rot. Bonds4

About 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid

3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid (PubChem CID 107304411) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid
PubChem CID107304411
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-9(19-15-8)16-4-3-6(5-16)1-2-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyRGOQBFNHBAFYHN-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304252
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304253
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]acetic acid
CID 107304299
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
CID 107304307
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid
CID 107304315
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]acetic acid
CID 107304319
3-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304333
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304354
2-[8-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 107304392
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid
CID 107304402
2-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304433

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid (CID 107304411) is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is RGOQBFNHBAFYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-9(19-15-8)16-4-3-6(5-16)1-2-7(17)18/h6H,1-5H2,(H,17,18).
What are the key properties of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid?
3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 107304411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).