2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid

C20H19NO4 — CID 68547240

IUPAC2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
SMILESCC1(Cc2ccccc2C(=O)O)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C20H19NO4/c1-20(11-15-9-5-6-10-16(15)18(23)24)17(22)13-21(19(20)25)12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)
InChIKeyYSOBXILWUIFAML-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.55
Rot. Bonds5

About 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid

2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid (PubChem CID 68547240) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
PubChem CID68547240
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
SMILESCC1(Cc2ccccc2C(=O)O)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C20H19NO4/c1-20(11-15-9-5-6-10-16(15)18(23)24)17(22)13-21(19(20)25)12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)
InChIKeyYSOBXILWUIFAML-UHFFFAOYSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.55
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 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid (CID 68547240) is 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid is CC1(Cc2ccccc2C(=O)O)C(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid?
The InChIKey is YSOBXILWUIFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-20(11-15-9-5-6-10-16(15)18(23)24)17(22)13-21(19(20)25)12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24).
What are the key properties of 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid?
2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 68547240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).