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

C16H14FNO3S — CID 16668527

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-11-5-3-10(4-6-11)12-8-18(9-13(12)16(20)21)15(19)14-2-1-7-22-14/h1-7,12-13H,8-9H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyPJBXCHJYURCFBP-OLZOCXBDSA-N
MW319.36 g/mol
LogP2.83
Rot. Bonds3

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

(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668527) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID16668527
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-11-5-3-10(4-6-11)12-8-18(9-13(12)16(20)21)15(19)14-2-1-7-22-14/h1-7,12-13H,8-9H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyPJBXCHJYURCFBP-OLZOCXBDSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-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 (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 16668527) is (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PJBXCHJYURCFBP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-11-5-3-10(4-6-11)12-8-18(9-13(12)16(20)21)15(19)14-2-1-7-22-14/h1-7,12-13H,8-9H2,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).