1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 66379848

IUPAC1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(9(19)20)1-2-17(5-10)8(18)6-4-21-7(3-15)16-6/h4H,1-3,5,15H2,(H,19,20)
InChIKeyGMYZBKWEWVMEJY-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.08
Rot. Bonds3

About 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66379848) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID66379848
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(9(19)20)1-2-17(5-10)8(18)6-4-21-7(3-15)16-6/h4H,1-3,5,15H2,(H,19,20)
InChIKeyGMYZBKWEWVMEJY-UHFFFAOYSA-N
XLogP1.08
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-thiazole-4-carboxylic acid ((S)-1-pyrrolidin-3-ylmethyl)-amide trifluoro acetate
CID 86608834
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-Propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708556
1-(2-Amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709424
1-[(2-Propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710015
1-(1,3-Thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710328
1-(1,3-Thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63825047
1-(2-Methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65199250
Methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 66375719
2-[[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381482
2-[[2-(Aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 66379848) is 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NCc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GMYZBKWEWVMEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)10(9(19)20)1-2-17(5-10)8(18)6-4-21-7(3-15)16-6/h4H,1-3,5,15H2,(H,19,20).
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66379848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).