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

C16H15FN2O3S — CID 119259285

IUPAC3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2cccc(C(=O)N3CCC(F)(C(=O)O)C3)c2)cs1
InChIInChI=1S/C16H15FN2O3S/c1-10-18-13(8-23-10)11-3-2-4-12(7-11)14(20)19-6-5-16(17,9-19)15(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)
InChIKeyFKDWYKXYCSLYNQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.76
Rot. Bonds3

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

3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259285) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119259285
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2cccc(C(=O)N3CCC(F)(C(=O)O)C3)c2)cs1
InChIInChI=1S/C16H15FN2O3S/c1-10-18-13(8-23-10)11-3-2-4-12(7-11)14(20)19-6-5-16(17,9-19)15(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)
InChIKeyFKDWYKXYCSLYNQ-UHFFFAOYSA-N
XLogP2.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119259285) is 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid is Cc1nc(-c2cccc(C(=O)N3CCC(F)(C(=O)O)C3)c2)cs1.
What is the InChIKey of 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FKDWYKXYCSLYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10-18-13(8-23-10)11-3-2-4-12(7-11)14(20)19-6-5-16(17,9-19)15(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).