1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride

C16H19ClNO2- — CID 53351465

IUPAC1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
SMILESO=C(/C=C/c1ccccc1)OC1CN2CCC1CC2.[Cl-]
InChIInChI=1S/C16H19NO2.ClH/c18-16(7-6-13-4-2-1-3-5-13)19-15-12-17-10-8-14(15)9-11-17;/h1-7,14-15H,8-12H2;1H/p-1/b7-6+;
InChIKeyJLNYLMNVVZTUMX-UHDJGPCESA-M
MW292.79 g/mol
LogP-0.66
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride

1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride (PubChem CID 53351465) has the molecular formula C16H19ClNO2- and a molecular weight of 292.79 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
PubChem CID53351465
Molecular FormulaC16H19ClNO2-
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
SMILESO=C(/C=C/c1ccccc1)OC1CN2CCC1CC2.[Cl-]
InChIInChI=1S/C16H19NO2.ClH/c18-16(7-6-13-4-2-1-3-5-13)19-15-12-17-10-8-14(15)9-11-17;/h1-7,14-15H,8-12H2;1H/p-1/b7-6+;
InChIKeyJLNYLMNVVZTUMX-UHDJGPCESA-M
XLogP-0.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 5-0.66
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 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride (CID 53351465) is 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride is O=C(/C=C/c1ccccc1)OC1CN2CCC1CC2.[Cl-].
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride?
The InChIKey is JLNYLMNVVZTUMX-UHDJGPCESA-M. The full InChI is InChI=1S/C16H19NO2.ClH/c18-16(7-6-13-4-2-1-3-5-13)19-15-12-17-10-8-14(15)9-11-17;/h1-7,14-15H,8-12H2;1H/p-1/b7-6+;.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride?
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride has a molecular weight of 292.79 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride is sourced from PubChem (CID 53351465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).