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

C16H19NO3 — CID 12073743

IUPAC(E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one
SMILESO=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2/b6-2+
InChIKeyXZTCTKKANUDQCW-QHHAFSJGSA-N
MW273.33 g/mol
LogP2.53
Rot. Bonds4

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

(E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one (PubChem CID 12073743) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one
PubChem CID12073743
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one
SMILESO=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2/b6-2+
InChIKeyXZTCTKKANUDQCW-QHHAFSJGSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.53
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-pyrrolidin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one (CID 12073743) is (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one is O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one?
The InChIKey is XZTCTKKANUDQCW-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2/b6-2+.
What are the key properties of (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one?
(E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.53, 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-pyrrolidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 12073743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).