2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid

C21H21NO4 — CID 3122021

IUPAC2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
SMILESCc1ccc(CC2CC(=O)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-14-7-9-16(10-8-14)11-17-13-19(23)22(20(17)24)18(21(25)26)12-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,25,26)
InChIKeyDUBYWDJSMOBDOK-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.61
Rot. Bonds6

About 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid

2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 3122021) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
PubChem CID3122021
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
SMILESCc1ccc(CC2CC(=O)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-14-7-9-16(10-8-14)11-17-13-19(23)22(20(17)24)18(21(25)26)12-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,25,26)
InChIKeyDUBYWDJSMOBDOK-UHFFFAOYSA-N
XLogP2.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid (CID 3122021) is 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid is Cc1ccc(CC2CC(=O)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is DUBYWDJSMOBDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-7-9-16(10-8-14)11-17-13-19(23)22(20(17)24)18(21(25)26)12-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 3122021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).