1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one

C14H17NO3 — CID 117018076

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-14(2)8-11(16)9-15(14)10-3-4-12-13(7-10)18-6-5-17-12/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyUIFSCQIGUVELTI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.02
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 117018076) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one
PubChem CID117018076
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-14(2)8-11(16)9-15(14)10-3-4-12-13(7-10)18-6-5-17-12/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyUIFSCQIGUVELTI-UHFFFAOYSA-N
XLogP2.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.02
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-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one
CID 117018075
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpyrrolidin-3-amine
CID 117017052
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpiperidin-3-amine
CID 117019255
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one
CID 116538559
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013245
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 121229500
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
CID 54972758

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one (CID 117018076) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one is CC1(C)CC(=O)CN1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is UIFSCQIGUVELTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)8-11(16)9-15(14)10-3-4-12-13(7-10)18-6-5-17-12/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 117018076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).