1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione

C15H19NO4 — CID 56955826

IUPAC1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
SMILESCCCCC1(OO)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C15H19NO4/c1-2-3-9-15(20-19)13(17)11-16(14(15)18)10-12-7-5-4-6-8-12/h4-8,19H,2-3,9-11H2,1H3
InChIKeyZWRJCVPJRIPYLD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.02
Rot. Bonds6

About 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione

1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione (PubChem CID 56955826) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
PubChem CID56955826
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
SMILESCCCCC1(OO)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C15H19NO4/c1-2-3-9-15(20-19)13(17)11-16(14(15)18)10-12-7-5-4-6-8-12/h4-8,19H,2-3,9-11H2,1H3
InChIKeyZWRJCVPJRIPYLD-UHFFFAOYSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
bis(1-benzylimidazolidine-2,4-dione);hexanamide
CID 161337897
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
ethyl 3-[2-acetyloxy-2,2-bis(4-chlorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
CID 15364137
2-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
CID 68547240
3-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
CID 68547247
[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium
CID 102381883
(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
CID 100987573
1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
CID 139216410
1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione
CID 174170204
(7Z)-5-benzyl-7-methoxyimino-5-azaspiro[2.4]heptan-4-one
CID 87210371
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione?
The IUPAC name of 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione (CID 56955826) is 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione is CCCCC1(OO)C(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione?
The InChIKey is ZWRJCVPJRIPYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-9-15(20-19)13(17)11-16(14(15)18)10-12-7-5-4-6-8-12/h4-8,19H,2-3,9-11H2,1H3.
What are the key properties of 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione?
1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione has a molecular weight of 277.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione is sourced from PubChem (CID 56955826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).