3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one

C7H13NO3 — CID 54048621

IUPAC3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)CNC(=O)C1COO
InChIInChI=1S/C7H13NO3/c1-7(2)4-8-6(9)5(7)3-11-10/h5,10H,3-4H2,1-2H3,(H,8,9)
InChIKeyLRHOLNLOMSGFQD-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.25
Rot. Bonds2

About 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one

3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one (PubChem CID 54048621) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one
PubChem CID54048621
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)CNC(=O)C1COO
InChIInChI=1S/C7H13NO3/c1-7(2)4-8-6(9)5(7)3-11-10/h5,10H,3-4H2,1-2H3,(H,8,9)
InChIKeyLRHOLNLOMSGFQD-UHFFFAOYSA-N
XLogP0.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one (CID 54048621) is 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one is CC1(C)CNC(=O)C1COO.
What is the InChIKey of 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one?
The InChIKey is LRHOLNLOMSGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2)4-8-6(9)5(7)3-11-10/h5,10H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one?
3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one has a molecular weight of 159.18 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 54048621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).