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

C12H13NO4 — CID 2836872

IUPAC4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CNC(=O)C2C(=O)O)cc1
InChIInChI=1S/C12H13NO4/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)
InChIKeyWJNJYUONVAQWHY-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.61
Rot. Bonds3

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

4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 2836872) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID2836872
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CNC(=O)C2C(=O)O)cc1
InChIInChI=1S/C12H13NO4/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)
InChIKeyWJNJYUONVAQWHY-UHFFFAOYSA-N
XLogP0.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methoxyphenyl)propanoic Acid
CID 3394278
6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940
Methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841264
1-[2-(4-Methoxy-phenyl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid
CID 2959483
US8822534, Example 5-7
CID 59607629
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607793
4-(4-Methoxyphenyl)pyrrolidin-2-one
CID 4656224
hnpsPLA2-IIa Inhibitor, 2o
CID 57339618
4-({[1-(4-Methoxyphenyl)cyclopentyl]methyl}amino)-4-oxobutanoic acid
CID 935095
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2-(4-Butoxy-phenyl)-N-methyl-succinamic acid
CID 3100384

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 2836872) is 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(C2CNC(=O)C2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WJNJYUONVAQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/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-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2836872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).