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

C8H8F3N3O2S — CID 107304327

IUPAC1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)6-12-7(17-13-6)14-2-1-4(3-14)5(15)16/h4H,1-3H2,(H,15,16)
InChIKeyFSJWYEBPECFVAQ-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.47
Rot. Bonds2

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

1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 107304327) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID107304327
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)6-12-7(17-13-6)14-2-1-4(3-14)5(15)16/h4H,1-3H2,(H,15,16)
InChIKeyFSJWYEBPECFVAQ-UHFFFAOYSA-N
XLogP1.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.47
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
4-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304279
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]acetic acid
CID 107304299
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (CID 107304327) is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is FSJWYEBPECFVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)6-12-7(17-13-6)14-2-1-4(3-14)5(15)16/h4H,1-3H2,(H,15,16).
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107304327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).