(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid

C16H17NO2S — CID 34180139

IUPAC(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccs1
InChIInChI=1S/C16H17NO2S/c18-16(19)14-11-17(9-12-5-2-1-3-6-12)10-13(14)15-7-4-8-20-15/h1-8,13-14H,9-11H2,(H,18,19)/t13-,14+/m0/s1
InChIKeyWKOQJWXJELLGLA-UONOGXRCSA-N
MW287.38 g/mol
LogP3.05
Rot. Bonds4

About (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 34180139) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
PubChem CID34180139
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccs1
InChIInChI=1S/C16H17NO2S/c18-16(19)14-11-17(9-12-5-2-1-3-6-12)10-13(14)15-7-4-8-20-15/h1-8,13-14H,9-11H2,(H,18,19)/t13-,14+/m0/s1
InChIKeyWKOQJWXJELLGLA-UONOGXRCSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid (CID 34180139) is (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccs1.
What is the InChIKey of (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is WKOQJWXJELLGLA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)14-11-17(9-12-5-2-1-3-6-12)10-13(14)15-7-4-8-20-15/h1-8,13-14H,9-11H2,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 34180139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).