(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one

C13H15NO — CID 765514

IUPAC(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCC1
InChIInChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8+
InChIKeyJSIGICUAXLIURX-CMDGGOBGSA-N
MW201.27 g/mol
LogP2.32
Rot. Bonds2

About (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 765514) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID765514
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCC1
InChIInChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8+
InChIKeyJSIGICUAXLIURX-CMDGGOBGSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 765514) is (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is JSIGICUAXLIURX-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8+.
What are the key properties of (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).