1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11F3N2O3S — CID 65199250

IUPAC1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H11F3N2O3S/c1-6-15-7(4-20-6)8(17)16-3-2-10(5-16,9(18)19)11(12,13)14/h4H,2-3,5H2,1H3,(H,18,19)
InChIKeyLPGDCXGBMHTFHJ-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.93
Rot. Bonds2

About 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65199250) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65199250
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H11F3N2O3S/c1-6-15-7(4-20-6)8(17)16-3-2-10(5-16,9(18)19)11(12,13)14/h4H,2-3,5H2,1H3,(H,18,19)
InChIKeyLPGDCXGBMHTFHJ-UHFFFAOYSA-N
XLogP1.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65199250) is 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LPGDCXGBMHTFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-6-15-7(4-20-6)8(17)16-3-2-10(5-16,9(18)19)11(12,13)14/h4H,2-3,5H2,1H3,(H,18,19).
What are the key properties of 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65199250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).