1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H11F3N2O2S — CID 112641416

IUPAC1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cncs2)C1
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)9(8(16)17)1-2-15(5-9)4-7-3-14-6-18-7/h3,6H,1-2,4-5H2,(H,16,17)
InChIKeyJVIOUKVXQHKEQB-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.98
Rot. Bonds3

About 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 112641416) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID112641416
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cncs2)C1
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)9(8(16)17)1-2-15(5-9)4-7-3-14-6-18-7/h3,6H,1-2,4-5H2,(H,16,17)
InChIKeyJVIOUKVXQHKEQB-UHFFFAOYSA-N
XLogP1.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(5S)-7-(1,3-thiazole-5-carbonyl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 178708764
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
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-(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-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258340
(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950486

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 112641416) is 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cncs2)C1.
What is the InChIKey of 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JVIOUKVXQHKEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c11-10(12,13)9(8(16)17)1-2-15(5-9)4-7-3-14-6-18-7/h3,6H,1-2,4-5H2,(H,16,17).
What are the key properties of 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 112641416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).