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

C21H21NO2 — CID 563561

IUPACbenzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=CC(CC2)C1c1ccccc1
InChIInChI=1S/C21H21NO2/c23-21(24-15-16-7-3-1-4-8-16)22-19-13-11-18(12-14-19)20(22)17-9-5-2-6-10-17/h1-11,13,18-20H,12,14-15H2
InChIKeyZUZYSGGJRUIDMN-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.71
Rot. Bonds3

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

benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 563561) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID563561
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namebenzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=CC(CC2)C1c1ccccc1
InChIInChI=1S/C21H21NO2/c23-21(24-15-16-7-3-1-4-8-16)22-19-13-11-18(12-14-19)20(22)17-9-5-2-6-10-17/h1-11,13,18-20H,12,14-15H2
InChIKeyZUZYSGGJRUIDMN-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 56693981
benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134116312
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 129440133
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488

Frequently Asked Questions

What is the IUPAC name of benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 563561) is benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is O=C(OCc1ccccc1)N1C2C=CC(CC2)C1c1ccccc1.
What is the InChIKey of benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is ZUZYSGGJRUIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(24-15-16-7-3-1-4-8-16)22-19-13-11-18(12-14-19)20(22)17-9-5-2-6-10-17/h1-11,13,18-20H,12,14-15H2.
What are the key properties of benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 563561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).