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

C17H21NO3 — CID 5320618

IUPAC(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
SMILESO=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+
InChIKeyQHWOFMXDKFORMO-XVNBXDOJSA-N
MW287.36 g/mol
LogP2.92
Rot. Bonds4

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

(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one (PubChem CID 5320618) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
PubChem CID5320618
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
SMILESO=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+
InChIKeyQHWOFMXDKFORMO-XVNBXDOJSA-N
XLogP2.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.92
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)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one (CID 5320618) is (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one is O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
The InChIKey is QHWOFMXDKFORMO-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+.
What are the key properties of (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 5320618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).