1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 65205296

IUPAC1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3S/c1-2-6-7(21-16-15-6)8(18)17-4-3-10(5-17,9(19)20)11(12,13)14/h2-5H2,1H3,(H,19,20)
InChIKeyJWCOQEAPUVSPDQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65205296) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65205296
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3S/c1-2-6-7(21-16-15-6)8(18)17-4-3-10(5-17,9(19)20)11(12,13)14/h2-5H2,1H3,(H,19,20)
InChIKeyJWCOQEAPUVSPDQ-UHFFFAOYSA-N
XLogP1.58
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65205296) is 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nnsc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JWCOQEAPUVSPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-2-6-7(21-16-15-6)8(18)17-4-3-10(5-17,9(19)20)11(12,13)14/h2-5H2,1H3,(H,19,20).
What are the key properties of 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65205296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).