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

C14H19F3N2O2S — CID 166253473

IUPAC1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cnc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C14H19F3N2O2S/c1-12(2,3)9-6-18-10(22-9)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyOTPPHKQWHRIRQU-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.28
Rot. Bonds3

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

1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 166253473) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID166253473
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cnc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C14H19F3N2O2S/c1-12(2,3)9-6-18-10(22-9)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyOTPPHKQWHRIRQU-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

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Related Compounds

1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708193
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709452
1-(1,2-oxazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709463
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-[(3-cyclopropylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66142293
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83094521
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 166253473) is 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1cnc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OTPPHKQWHRIRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-12(2,3)9-6-18-10(22-9)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-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-tert-butyl-1,3-thiazol-2-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-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166253473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).