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

C11H12F3N3O2S — CID 65270579

IUPAC1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2nc(C3CC3)ns2)C1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)10(8(18)19)3-4-17(5-10)9-15-7(16-20-9)6-1-2-6/h6H,1-5H2,(H,18,19)
InChIKeyPIKCQJJTDPXXSA-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.26
Rot. Bonds3

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

1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65270579) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65270579
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2nc(C3CC3)ns2)C1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)10(8(18)19)3-4-17(5-10)9-15-7(16-20-9)6-1-2-6/h6H,1-5H2,(H,18,19)
InChIKeyPIKCQJJTDPXXSA-UHFFFAOYSA-N
XLogP2.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.26
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-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
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304327
3-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304335
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336
3-(Trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304340
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304389
3-Propan-2-yl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304449
Methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate
CID 107305879

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65270579) is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2nc(C3CC3)ns2)C1.
What is the InChIKey of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PIKCQJJTDPXXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)10(8(18)19)3-4-17(5-10)9-15-7(16-20-9)6-1-2-6/h6H,1-5H2,(H,18,19).
What are the key properties of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65270579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).