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

C11H15F3N2O3S — CID 63791461

IUPAC2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H15F3N2O3S/c1-6-16(7(4-20-6)8(17)18)9(19)10(11(12,13)14)2-3-15-5-10/h6-7,15H,2-5H2,1H3,(H,17,18)
InChIKeyYXTRURLSTGRRSS-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.90
Rot. Bonds2

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

2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791461) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791461
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H15F3N2O3S/c1-6-16(7(4-20-6)8(17)18)9(19)10(11(12,13)14)2-3-15-5-10/h6-7,15H,2-5H2,1H3,(H,17,18)
InChIKeyYXTRURLSTGRRSS-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 63791461) is 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YXTRURLSTGRRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-6-16(7(4-20-6)8(17)18)9(19)10(11(12,13)14)2-3-15-5-10/h6-7,15H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).