ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate

C19H22N2O3 — CID 73353910

IUPACethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\CC(=O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C19H22N2O3/c1-2-24-19(23)16(14-20)17(21-11-7-4-8-12-21)13-18(22)15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3/b17-16+
InChIKeyVGLWVBWXBZWXJE-WUKNDPDISA-N
MW326.40 g/mol
LogP3.09
Rot. Bonds6

About ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate

ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate (PubChem CID 73353910) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate
PubChem CID73353910
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\CC(=O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C19H22N2O3/c1-2-24-19(23)16(14-20)17(21-11-7-4-8-12-21)13-18(22)15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3/b17-16+
InChIKeyVGLWVBWXBZWXJE-WUKNDPDISA-N
XLogP3.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate (CID 73353910) is ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate is CCOC(=O)/C(C#N)=C(\CC(=O)c1ccccc1)N1CCCCC1.
What is the InChIKey of ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate?
The InChIKey is VGLWVBWXBZWXJE-WUKNDPDISA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-24-19(23)16(14-20)17(21-11-7-4-8-12-21)13-18(22)15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3/b17-16+.
What are the key properties of ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate?
ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-5-oxo-5-phenyl-3-piperidin-1-ylpent-2-enoate is sourced from PubChem (CID 73353910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).