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

C9H10F3N3O2S — CID 107304389

IUPAC2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O2S/c1-4-5(6(16)17)2-3-15(4)8-13-7(14-18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyRBYZXYKZHWIOLQ-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.86
Rot. Bonds2

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

2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 107304389) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID107304389
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O2S/c1-4-5(6(16)17)2-3-15(4)8-13-7(14-18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyRBYZXYKZHWIOLQ-UHFFFAOYSA-N
XLogP1.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.86
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-(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-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304279
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]acetic acid
CID 107304299
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304325
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (CID 107304389) is 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is RBYZXYKZHWIOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-4-5(6(16)17)2-3-15(4)8-13-7(14-18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107304389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).