(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one

C15H17NO3 — CID 641115

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+
InChIKeyBLPUOQGPBJPXRL-FNORWQNLSA-N
MW259.31 g/mol
LogP2.44
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 641115) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID641115
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+
InChIKeyBLPUOQGPBJPXRL-FNORWQNLSA-N
XLogP2.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one (CID 641115) is (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is BLPUOQGPBJPXRL-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 259.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 641115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).