1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid

C16H17NO2S — CID 57367939

IUPAC1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)C1c1cccs1
InChIInChI=1S/C16H17NO2S/c18-16(19)13-8-9-17(11-12-5-2-1-3-6-12)15(13)14-7-4-10-20-14/h1-7,10,13,15H,8-9,11H2,(H,18,19)
InChIKeyNJSUEBVXXFUMGM-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.40
Rot. Bonds4

About 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid

1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 57367939) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
PubChem CID57367939
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)C1c1cccs1
InChIInChI=1S/C16H17NO2S/c18-16(19)13-8-9-17(11-12-5-2-1-3-6-12)15(13)14-7-4-10-20-14/h1-7,10,13,15H,8-9,11H2,(H,18,19)
InChIKeyNJSUEBVXXFUMGM-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid (CID 57367939) is 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2)C1c1cccs1.
What is the InChIKey of 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NJSUEBVXXFUMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)13-8-9-17(11-12-5-2-1-3-6-12)15(13)14-7-4-10-20-14/h1-7,10,13,15H,8-9,11H2,(H,18,19).
What are the key properties of 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-thiophen-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57367939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).