1-(1,3-benzodioxol-5-yl)piperidin-4-one

C12H13NO3 — CID 2728521

IUPAC1-(1,3-benzodioxol-5-yl)piperidin-4-one
SMILESO=C1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C12H13NO3/c14-10-3-5-13(6-4-10)9-1-2-11-12(7-9)16-8-15-11/h1-2,7H,3-6,8H2
InChIKeyYUEKZMYUVRHVQM-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.58
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)piperidin-4-one

1-(1,3-benzodioxol-5-yl)piperidin-4-one (PubChem CID 2728521) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)piperidin-4-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)piperidin-4-one
PubChem CID2728521
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(1,3-benzodioxol-5-yl)piperidin-4-one
SMILESO=C1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C12H13NO3/c14-10-3-5-13(6-4-10)9-1-2-11-12(7-9)16-8-15-11/h1-2,7H,3-6,8H2
InChIKeyYUEKZMYUVRHVQM-UHFFFAOYSA-N
XLogP1.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.58
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)piperidine
CID 15712176
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one
CID 117018075
4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
CID 117013108
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)piperidin-4-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)piperidin-4-one (CID 2728521) is 1-(1,3-benzodioxol-5-yl)piperidin-4-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)piperidin-4-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)piperidin-4-one is O=C1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)piperidin-4-one?
The InChIKey is YUEKZMYUVRHVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-3-5-13(6-4-10)9-1-2-11-12(7-9)16-8-15-11/h1-2,7H,3-6,8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)piperidin-4-one?
1-(1,3-benzodioxol-5-yl)piperidin-4-one has a molecular weight of 219.24 g/mol, XLogP of 1.58, 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)piperidin-4-one is sourced from PubChem (CID 2728521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).