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

C14H19F3N2O2S — CID 167825073

IUPAC1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ncc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C14H19F3N2O2S/c1-12(2,3)10-18-6-9(22-10)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyULAIZJSGOBXNGX-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.28
Rot. Bonds3

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

1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 167825073) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID167825073
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ncc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C14H19F3N2O2S/c1-12(2,3)10-18-6-9(22-10)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyULAIZJSGOBXNGX-UHFFFAOYSA-N
XLogP3.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS*,6aS*)-2-methyl-5-(1,3-thiazol-5-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72862495
methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 97160615
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710011
Methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 75439553
3-[5-(Difluoromethyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid
CID 84787778
methyl (3R)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 97160614
1-(2-Methyl-1,3-thiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 108040928
1-(1,3-Thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 112641416
1-[1-(1,3-Thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 113487064
1-(1,3-Thiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114030965
1-(1,3-Thiazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 116386447
3-Fluoro-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258171

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 167825073) is 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1ncc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ULAIZJSGOBXNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-12(2,3)10-18-6-9(22-10)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167825073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).