1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one

C14H15NO4 — CID 82132978

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H15NO4/c16-11-3-5-15(6-4-11)14(17)8-10-1-2-12-13(7-10)19-9-18-12/h1-2,7H,3-6,8-9H2
InChIKeyKZLPJORKWYZDSE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.15
Rot. Bonds2

About 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one

1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one (PubChem CID 82132978) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
PubChem CID82132978
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H15NO4/c16-11-3-5-15(6-4-11)14(17)8-10-1-2-12-13(7-10)19-9-18-12/h1-2,7H,3-6,8-9H2
InChIKeyKZLPJORKWYZDSE-UHFFFAOYSA-N
XLogP1.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypiperidin-4-yl]acetate
CID 21300891
2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154746730
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 29150750
1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-3-cyclopropylimidazolidine-2,4-dione
CID 126852917
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one (CID 82132978) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one is O=C1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one?
The InChIKey is KZLPJORKWYZDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-11-3-5-15(6-4-11)14(17)8-10-1-2-12-13(7-10)19-9-18-12/h1-2,7H,3-6,8-9H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one?
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one has a molecular weight of 261.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one is sourced from PubChem (CID 82132978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).