(2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C15H13FN2O3S — CID 95803457

IUPAC(2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cscn2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S/c16-10-3-1-9(2-4-10)13-11(15(20)21)5-6-18(13)14(19)12-7-22-8-17-12/h1-4,7-8,11,13H,5-6H2,(H,20,21)/t11-,13-/m1/s1
InChIKeyVIIZSKMPKRRSSD-DGCLKSJQSA-N
MW320.35 g/mol
LogP2.57
Rot. Bonds3

About (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 95803457) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID95803457
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name(2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cscn2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S/c16-10-3-1-9(2-4-10)13-11(15(20)21)5-6-18(13)14(19)12-7-22-8-17-12/h1-4,7-8,11,13H,5-6H2,(H,20,21)/t11-,13-/m1/s1
InChIKeyVIIZSKMPKRRSSD-DGCLKSJQSA-N
XLogP2.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)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 (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 95803457) is (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)c2cscn2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VIIZSKMPKRRSSD-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-10-3-1-9(2-4-10)13-11(15(20)21)5-6-18(13)14(19)12-7-22-8-17-12/h1-4,7-8,11,13H,5-6H2,(H,20,21)/t11-,13-/m1/s1.
What are the key properties of (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95803457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).