1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one

C17H23NO4 — CID 85309014

IUPAC1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one
SMILESCC(C)(C)OOC1(C2CO2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-16(2,3)21-22-17(14-12-20-14)10-9-15(19)18(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyNYRBJLKWULHIIR-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.65
Rot. Bonds5

About 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one

1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one (PubChem CID 85309014) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one
PubChem CID85309014
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one
SMILESCC(C)(C)OOC1(C2CO2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-16(2,3)21-22-17(14-12-20-14)10-9-15(19)18(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyNYRBJLKWULHIIR-UHFFFAOYSA-N
XLogP2.65
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one (CID 85309014) is 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one is CC(C)(C)OOC1(C2CO2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one?
The InChIKey is NYRBJLKWULHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)21-22-17(14-12-20-14)10-9-15(19)18(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one?
1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one has a molecular weight of 305.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-tert-butylperoxy-5-(oxiran-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 85309014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).