1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one

C13H15NO3 — CID 46889907

IUPAC1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one
SMILESO=C1CCCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H15NO3/c15-11-2-1-5-14(8-11)7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6H,1-2,5,7-9H2
InChIKeySYUYPNJMKZSFEE-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.58
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one

1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one (PubChem CID 46889907) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one
PubChem CID46889907
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one
SMILESO=C1CCCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H15NO3/c15-11-2-1-5-14(8-11)7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6H,1-2,5,7-9H2
InChIKeySYUYPNJMKZSFEE-UHFFFAOYSA-N
XLogP1.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one (CID 46889907) is 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one is O=C1CCCN(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one?
The InChIKey is SYUYPNJMKZSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-11-2-1-5-14(8-11)7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6H,1-2,5,7-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one?
1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.58, 2 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-ylmethyl)piperidin-3-one is sourced from PubChem (CID 46889907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).