(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid

C11H13NO3S — CID 175286139

IUPAC(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](c2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C11H13NO3S/c1-7(13)12-6-8(5-9(12)11(14)15)10-3-2-4-16-10/h2-4,8-9H,5-6H2,1H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyBYOJKXSYUDUWMH-IUCAKERBSA-N
MW239.30 g/mol
LogP1.54
Rot. Bonds2

About (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid

(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 175286139) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID175286139
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](c2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C11H13NO3S/c1-7(13)12-6-8(5-9(12)11(14)15)10-3-2-4-16-10/h2-4,8-9H,5-6H2,1H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyBYOJKXSYUDUWMH-IUCAKERBSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-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,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 175286139) is (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC(=O)N1C[C@@H](c2cccs2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is BYOJKXSYUDUWMH-IUCAKERBSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(13)12-6-8(5-9(12)11(14)15)10-3-2-4-16-10/h2-4,8-9H,5-6H2,1H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175286139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).