4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H13NO3S — CID 126643720

IUPAC4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C2CNC(=O)C2C(=O)O)cc1
InChIInChI=1S/C12H13NO3S/c1-17-8-4-2-7(3-5-8)9-6-13-11(14)10(9)12(15)16/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyZRBGWNUQGKYDAW-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.32
Rot. Bonds3

About 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid

4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 126643720) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID126643720
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C2CNC(=O)C2C(=O)O)cc1
InChIInChI=1S/C12H13NO3S/c1-17-8-4-2-7(3-5-8)9-6-13-11(14)10(9)12(15)16/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyZRBGWNUQGKYDAW-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-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

Related Compounds

(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 129452513
4-(6-methoxy-3-pyridinyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643889
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
4-[4-(2-fluoropropan-2-yl)phenyl]-2-oxopyrrolidine-3-carboxamide
CID 154679199
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822739
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822738
(3R)-4-phenyl-3-prop-2-enoylpyrrolidin-2-one
CID 141255561
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 126643720) is 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid is CSc1ccc(C2CNC(=O)C2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZRBGWNUQGKYDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-17-8-4-2-7(3-5-8)9-6-13-11(14)10(9)12(15)16/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126643720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).