1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H13NO4 — CID 3373117

IUPAC1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2=O)cc1
InChIInChI=1S/C12H13NO4/c1-17-9-4-2-8(3-5-9)13-7-6-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyAIMIQQQEWMWGNW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.13
Rot. Bonds3

About 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 3373117) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID3373117
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2=O)cc1
InChIInChI=1S/C12H13NO4/c1-17-9-4-2-8(3-5-9)13-7-6-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyAIMIQQQEWMWGNW-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 3373117) is 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2CCC(C(=O)O)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AIMIQQQEWMWGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-9-4-2-8(3-5-9)13-7-6-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3373117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).