ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C16H19NO2 — CID 16738669

IUPACethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)N1c1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-19-16(18)15-12-8-10-14(11-9-12)17(15)13-6-4-3-5-7-13/h3-8,10,12,14-15H,2,9,11H2,1H3
InChIKeyNLRFKXAWPLOXQO-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.77
Rot. Bonds3

About ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 16738669) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID16738669
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)N1c1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-19-16(18)15-12-8-10-14(11-9-12)17(15)13-6-4-3-5-7-13/h3-8,10,12,14-15H,2,9,11H2,1H3
InChIKeyNLRFKXAWPLOXQO-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 16738669) is ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)C1C2C=CC(CC2)N1c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is NLRFKXAWPLOXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-19-16(18)15-12-8-10-14(11-9-12)17(15)13-6-4-3-5-7-13/h3-8,10,12,14-15H,2,9,11H2,1H3.
What are the key properties of ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 16738669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).