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

C12H13F3N2O3S — CID 63708526

IUPAC1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(CC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-7-16-8(5-21-7)4-9(18)17-3-2-11(6-17,10(19)20)12(13,14)15/h5H,2-4,6H2,1H3,(H,19,20)
InChIKeyHPOBFUDIOPKFJJ-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.86
Rot. Bonds3

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

1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708526) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708526
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(CC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-7-16-8(5-21-7)4-9(18)17-3-2-11(6-17,10(19)20)12(13,14)15/h5H,2-4,6H2,1H3,(H,19,20)
InChIKeyHPOBFUDIOPKFJJ-UHFFFAOYSA-N
XLogP1.86
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56786558
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-[2-(2-Amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708529
1-[(2-Propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708556
1-[(2-Propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710015
2-(2-Tert-butyl-1,3-thiazol-4-yl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 72002131
2-[[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257800
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80314927
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 97979102
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 97979103
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106047540

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708526) is 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(CC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HPOBFUDIOPKFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-7-16-8(5-21-7)4-9(18)17-3-2-11(6-17,10(19)20)12(13,14)15/h5H,2-4,6H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).