5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H13NO3 — CID 13416193

IUPAC5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C1CC(C(=O)O)C(=O)N1
InChIInChI=1S/C12H13NO3/c1-7-4-2-3-5-8(7)10-6-9(12(15)16)11(14)13-10/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQZYHQITUTGRJQH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.26
Rot. Bonds2

About 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 13416193) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID13416193
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C1CC(C(=O)O)C(=O)N1
InChIInChI=1S/C12H13NO3/c1-7-4-2-3-5-8(7)10-6-9(12(15)16)11(14)13-10/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQZYHQITUTGRJQH-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 13416193) is 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is Cc1ccccc1C1CC(C(=O)O)C(=O)N1.
What is the InChIKey of 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QZYHQITUTGRJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-4-2-3-5-8(7)10-6-9(12(15)16)11(14)13-10/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 13416193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).