1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H13F3N2O2S — CID 65065560

IUPAC1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1nccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N2O2S/c1-7(8-15-3-5-19-8)16-4-2-10(6-16,9(17)18)11(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,17,18)
InChIKeyOHIGAKMCHRIOJY-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.54
Rot. Bonds3

About 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65065560) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65065560
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1nccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N2O2S/c1-7(8-15-3-5-19-8)16-4-2-10(6-16,9(17)18)11(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,17,18)
InChIKeyOHIGAKMCHRIOJY-UHFFFAOYSA-N
XLogP2.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65065560) is 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1nccs1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OHIGAKMCHRIOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-7(8-15-3-5-19-8)16-4-2-10(6-16,9(17)18)11(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).