1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one

C17H23NO3 — CID 10957188

IUPAC1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one
SMILESC=CC1(OOC(C)(C)C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-5-17(21-20-16(2,3)4)12-11-15(19)18(17)13-14-9-7-6-8-10-14/h5-10H,1,11-13H2,2-4H3
InChIKeyNJPUZNDQKCNHDB-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.44
Rot. Bonds5

About 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one

1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one (PubChem CID 10957188) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one
PubChem CID10957188
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one
SMILESC=CC1(OOC(C)(C)C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-5-17(21-20-16(2,3)4)12-11-15(19)18(17)13-14-9-7-6-8-10-14/h5-10H,1,11-13H2,2-4H3
InChIKeyNJPUZNDQKCNHDB-UHFFFAOYSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-3-pyrrolidone
CID 79176
2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
1-Benzylpyrrolidine-2,3-dione
CID 11171472
N-benzyl-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide
CID 766514
2-Pyrrolidinone, 1-(phenylmethyl)-5-propoxy-, (+-)-
CID 3077959
2-Pyrrolidinone, 5-(1-methylethoxy)-1-(phenylmethyl)-, (+-)-
CID 3077960
1-Benzyl-5-butoxypyrrolidin-2-one
CID 3077961
1-Benzyl-5-(pentyloxy)pyrrolidin-2-one
CID 3077962
2-Pyrrolidinone, 5-(hexyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077963
2-Pyrrolidinone, 5-(heptyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077964

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one (CID 10957188) is 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one is C=CC1(OOC(C)(C)C)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one?
The InChIKey is NJPUZNDQKCNHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-17(21-20-16(2,3)4)12-11-15(19)18(17)13-14-9-7-6-8-10-14/h5-10H,1,11-13H2,2-4H3.
What are the key properties of 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one?
1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one has a molecular weight of 289.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-tert-butylperoxy-5-ethenylpyrrolidin-2-one is sourced from PubChem (CID 10957188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).