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

C9H10F3N3O3S — CID 107304262

IUPAC4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H10F3N3O3S/c1-18-4-2-5(6(16)17)15(3-4)8-13-7(14-19-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyFQHHNBLWAIDODT-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.24
Rot. Bonds3

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

4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (PubChem CID 107304262) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
PubChem CID107304262
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H10F3N3O3S/c1-18-4-2-5(6(16)17)15(3-4)8-13-7(14-19-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyFQHHNBLWAIDODT-UHFFFAOYSA-N
XLogP1.24
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304354
2-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304433
3-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304445
Ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylate
CID 107305868
Methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylate
CID 113944103
(2R)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 122051708
(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 122059671
4-Methoxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 65267540
1-(3-Methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 65268294
4-Hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 65268350

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (CID 107304262) is 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is FQHHNBLWAIDODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-18-4-2-5(6(16)17)15(3-4)8-13-7(14-19-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107304262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).