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

C11H14F3N3O2S — CID 107304336

IUPAC3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C11H14F3N3O2S/c1-2-3-10(8(18)19)4-5-17(6-10)9-15-7(16-20-9)11(12,13)14/h2-6H2,1H3,(H,18,19)
InChIKeyLSIFFDYQHMLZOG-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.64
Rot. Bonds4

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

3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 107304336) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID107304336
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C11H14F3N3O2S/c1-2-3-10(8(18)19)4-5-17(6-10)9-15-7(16-20-9)11(12,13)14/h2-6H2,1H3,(H,18,19)
InChIKeyLSIFFDYQHMLZOG-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304330
3-ethyl-1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 65270156
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
CID 65270420
4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 114449365
4-ethyl-1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxylic acid
CID 65270367
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
CID 107304347
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 65209141
[4-methylsulfanyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanamine
CID 107304497
1-[2-(dimethylamino)pyrimidin-4-yl]-3-propylpyrrolidine-3-carboxylic acid
CID 64829459
3-amino-1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 107325141
1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147210
1-(4-methoxypyrimidin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 55166350

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (CID 107304336) is 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is LSIFFDYQHMLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-3-10(8(18)19)4-5-17(6-10)9-15-7(16-20-9)11(12,13)14/h2-6H2,1H3,(H,18,19).
What are the key properties of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).