2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid

C12H17F3N2O3S — CID 63791121

IUPAC2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H17F3N2O3S/c1-2-8-17(7(5-21-8)9(18)19)10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyCURARYOCSJDWKK-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.29
Rot. Bonds3

About 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791121) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791121
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H17F3N2O3S/c1-2-8-17(7(5-21-8)9(18)19)10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyCURARYOCSJDWKK-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 63791121) is 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CURARYOCSJDWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-2-8-17(7(5-21-8)9(18)19)10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).