1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H17F3N2O2S — CID 65060911

IUPAC1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)c(C)s1
InChIInChI=1S/C13H17F3N2O2S/c1-7(10-8(2)21-9(3)17-10)18-5-4-12(6-18,11(19)20)13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyYUKVUVRYGRZZFT-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.16
Rot. Bonds3

About 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060911) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060911
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)c(C)s1
InChIInChI=1S/C13H17F3N2O2S/c1-7(10-8(2)21-9(3)17-10)18-5-4-12(6-18,11(19)20)13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyYUKVUVRYGRZZFT-UHFFFAOYSA-N
XLogP3.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060911) is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)c(C)s1.
What is the InChIKey of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YUKVUVRYGRZZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-7(10-8(2)21-9(3)17-10)18-5-4-12(6-18,11(19)20)13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).