(3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

C18H18FNO3S — CID 70712842

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2cccs2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c19-13-5-3-12(4-6-13)15-10-20(11-16(15)18(22)23)17(21)8-7-14-2-1-9-24-14/h1-6,9,15-16H,7-8,10-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyYLGATJLAADHARD-JKSUJKDBSA-N
MW347.41 g/mol
LogP3.15
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70712842) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID70712842
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2cccs2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c19-13-5-3-12(4-6-13)15-10-20(11-16(15)18(22)23)17(21)8-7-14-2-1-9-24-14/h1-6,9,15-16H,7-8,10-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyYLGATJLAADHARD-JKSUJKDBSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)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 (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 70712842) is (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2cccs2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YLGATJLAADHARD-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-13-5-3-12(4-6-13)15-10-20(11-16(15)18(22)23)17(21)8-7-14-2-1-9-24-14/h1-6,9,15-16H,7-8,10-11H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70712842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).