(5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one

C17H23NO4 — CID 10902820

IUPAC(5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
SMILESCC(C)(C)OO[C@]1([C@H]2CO2)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/t14-,17+/m1/s1
InChIKeyNYRBJLKWULHIIR-PBHICJAKSA-N
MW305.37 g/mol
LogP2.65
Rot. Bonds5

About (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one

(5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one (PubChem CID 10902820) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
PubChem CID10902820
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
SMILESCC(C)(C)OO[C@]1([C@H]2CO2)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/t14-,17+/m1/s1
InChIKeyNYRBJLKWULHIIR-PBHICJAKSA-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 (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one (CID 10902820) is (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one is CC(C)(C)OO[C@]1([C@H]2CO2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one?
The InChIKey is NYRBJLKWULHIIR-PBHICJAKSA-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/t14-,17+/m1/s1.
What are the key properties of (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one?
(5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-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 (5S)-1-benzyl-5-tert-butylperoxy-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 10902820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).