1-Benzyl-1lambda(5)-azabicyclo(2.2.2)octan-3-one

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Basic information

CAS: 10315-08-9
Standard SMILES: O=C1C[N+]2(Cc3ccccc3)CCC1CC2
InChIKey: FVHJUTYAQQXYIV-UHFFFAOYSA-N
Molecular formula: C14H18NO+
Average molar mass: 216.3 g/mol
Monoisotopic mass: 216.1388392

Names & identifiers

Preferred name: 1-Benzyl-1lambda(5)-azabicyclo(2.2.2)octan-3-one
IUPAC: 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-one

Names & synonyms

10315-08-9NSC 2816481-Benzyl-1lambda(5)-azabicyclo(2.2.2)octan-3-oneNSC2816481-benzylquinuclidin-1-ium-3-oneDTXSID101456731-Benzyl-3-oxo-1-azabicyclo[2.2.2]octan-1-ium1-Benzyl-1.lambda.~5~-azabicyclo[2.2.2]octan-3-one

Database identifiers

CAS: 10315-08-9
PubChem CID: 430730
DTXSID: DTXSID10145673

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 1
Complexity: 272

Related reactions

2 records

New reaction record

HRID 152843As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1575093As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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