1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid

C16H15NO3S — CID 3720435

IUPAC1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)CC(C(=O)O)C2c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20)
InChIKeyPRTGINCKDPPNSZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.24
Rot. Bonds3

About 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid

1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 3720435) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
PubChem CID3720435
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)CC(C(=O)O)C2c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20)
InChIKeyPRTGINCKDPPNSZ-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid (CID 3720435) is 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid is Cc1ccc(N2C(=O)CC(C(=O)O)C2c2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PRTGINCKDPPNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3720435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).