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

C10H12F3N3O2S — CID 107304433

IUPAC2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H12F3N3O2S/c1-2-9(7(17)18)4-3-5-16(9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeyXMCYQFONBSNFSV-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.39
Rot. Bonds3

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

2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (PubChem CID 107304433) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
PubChem CID107304433
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H12F3N3O2S/c1-2-9(7(17)18)4-3-5-16(9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeyXMCYQFONBSNFSV-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (CID 107304433) is 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is XMCYQFONBSNFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-2-9(7(17)18)4-3-5-16(9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107304433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).