4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C13H15NO5 — CID 14537170

IUPAC4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CNC(=O)C2C(=O)O)cc1OC
InChIInChI=1S/C13H15NO5/c1-18-9-4-3-7(5-10(9)19-2)8-6-14-12(15)11(8)13(16)17/h3-5,8,11H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRNUVHEZFPHRJSB-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.62
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 14537170) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID14537170
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CNC(=O)C2C(=O)O)cc1OC
InChIInChI=1S/C13H15NO5/c1-18-9-4-3-7(5-10(9)19-2)8-6-14-12(15)11(8)13(16)17/h3-5,8,11H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRNUVHEZFPHRJSB-UHFFFAOYSA-N
XLogP0.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 14537170) is 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(C2CNC(=O)C2C(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RNUVHEZFPHRJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-9-4-3-7(5-10(9)19-2)8-6-14-12(15)11(8)13(16)17/h3-5,8,11H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 14537170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).