1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N2O2S — CID 63709097

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncsc1CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O2S/c1-8-9(20-7-16-8)2-4-17-5-3-11(6-17,10(18)19)12(13,14)15/h7H,2-6H2,1H3,(H,18,19)
InChIKeyCPHOGDBRRVLYKM-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.33
Rot. Bonds4

About 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709097) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709097
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncsc1CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O2S/c1-8-9(20-7-16-8)2-4-17-5-3-11(6-17,10(18)19)12(13,14)15/h7H,2-6H2,1H3,(H,18,19)
InChIKeyCPHOGDBRRVLYKM-UHFFFAOYSA-N
XLogP2.33
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709097) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ncsc1CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CPHOGDBRRVLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-8-9(20-7-16-8)2-4-17-5-3-11(6-17,10(18)19)12(13,14)15/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).