1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid

C17H19NO2S — CID 67206531

IUPAC1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1)N1CC(C(=O)O)C(c2cccs2)C1
InChIInChI=1S/C17H19NO2S/c1-12(13-6-3-2-4-7-13)18-10-14(15(11-18)17(19)20)16-8-5-9-21-16/h2-9,12,14-15H,10-11H2,1H3,(H,19,20)
InChIKeyXIWDLPIBYSZJMV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.61
Rot. Bonds4

About 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid

1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 67206531) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
PubChem CID67206531
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1)N1CC(C(=O)O)C(c2cccs2)C1
InChIInChI=1S/C17H19NO2S/c1-12(13-6-3-2-4-7-13)18-10-14(15(11-18)17(19)20)16-8-5-9-21-16/h2-9,12,14-15H,10-11H2,1H3,(H,19,20)
InChIKeyXIWDLPIBYSZJMV-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid (CID 67206531) is 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid is CC(c1ccccc1)N1CC(C(=O)O)C(c2cccs2)C1.
What is the InChIKey of 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is XIWDLPIBYSZJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(13-6-3-2-4-7-13)18-10-14(15(11-18)17(19)20)16-8-5-9-21-16/h2-9,12,14-15H,10-11H2,1H3,(H,19,20).
What are the key properties of 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67206531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).