1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione

C18H21NO3 — CID 162671565

IUPAC1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione
SMILESCC1CCC(=O)C(C2CC(=O)N(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C18H21NO3/c1-12-7-8-16(20)14(9-12)15-10-17(21)19(18(15)22)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3
InChIKeyTXMRIYTVMYYHRE-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.57
Rot. Bonds3

About 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione

1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione (PubChem CID 162671565) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione
PubChem CID162671565
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione
SMILESCC1CCC(=O)C(C2CC(=O)N(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C18H21NO3/c1-12-7-8-16(20)14(9-12)15-10-17(21)19(18(15)22)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3
InChIKeyTXMRIYTVMYYHRE-UHFFFAOYSA-N
XLogP2.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
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 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione (CID 162671565) is 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione is CC1CCC(=O)C(C2CC(=O)N(Cc3ccccc3)C2=O)C1.
What is the InChIKey of 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione?
The InChIKey is TXMRIYTVMYYHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-7-8-16(20)14(9-12)15-10-17(21)19(18(15)22)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3.
What are the key properties of 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione?
1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione has a molecular weight of 299.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methyl-2-oxocyclohexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 162671565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).