1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one

C13H15NO3 — CID 117018075

IUPAC1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO3/c1-13(2)6-10(15)7-14(13)9-3-4-11-12(5-9)17-8-16-11/h3-5H,6-8H2,1-2H3
InChIKeyXAKOEMYNYGFWOO-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.97
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one

1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 117018075) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one
PubChem CID117018075
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO3/c1-13(2)6-10(15)7-14(13)9-3-4-11-12(5-9)17-8-16-11/h3-5H,6-8H2,1-2H3
InChIKeyXAKOEMYNYGFWOO-UHFFFAOYSA-N
XLogP1.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one
CID 117018076
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione
CID 178066215
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105
(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198638
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpiperidin-3-yl]methanol
CID 117019827
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142
4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one (CID 117018075) is 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one is CC1(C)CC(=O)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is XAKOEMYNYGFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)6-10(15)7-14(13)9-3-4-11-12(5-9)17-8-16-11/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one?
1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 117018075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).