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

C16H20F6N2O4S — CID 167825072

IUPAC1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ncc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S.C2HF3O2/c1-12(2,3)10-18-6-9(22-10)7-19-5-4-13(8-19,11(20)21)14(15,16)17;3-2(4,5)1(6)7/h6H,4-5,7-8H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyWAPLOROWEIGIGJ-UHFFFAOYSA-N
MW450.40 g/mol
LogP3.91
Rot. Bonds3

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

1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167825072) has the molecular formula C16H20F6N2O4S and a molecular weight of 450.40 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167825072
Molecular FormulaC16H20F6N2O4S
Molecular Weight450.40 g/mol
Exact Mass450.10
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ncc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S.C2HF3O2/c1-12(2,3)10-18-6-9(22-10)7-19-5-4-13(8-19,11(20)21)14(15,16)17;3-2(4,5)1(6)7/h6H,4-5,7-8H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyWAPLOROWEIGIGJ-UHFFFAOYSA-N
XLogP3.91
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1,3-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
(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950761

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167825072) is 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)c1ncc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WAPLOROWEIGIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S.C2HF3O2/c1-12(2,3)10-18-6-9(22-10)7-19-5-4-13(8-19,11(20)21)14(15,16)17;3-2(4,5)1(6)7/h6H,4-5,7-8H2,1-3H3,(H,20,21);(H,6,7).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 450.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167825072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).