Ethyl 6-(benzenesulfonyl)-8-methyl-7-azabicyclo[2.2.2]oct-2-ene-7-carboxylate

HCID 435482

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Basic information

CAS: 83187-85-3
Standard SMILES: CCOC(=O)N1C(C)C2C=CC1C(S(=O)(=O)c1ccccc1)C2
InChIKey: PCHHPXUIHHLYHY-UHFFFAOYSA-N
Molecular formula: C17H21NO4S
Average molar mass: 335.4 g/mol
Monoisotopic mass: 335.11912932

Names & identifiers

Preferred name: Ethyl 6-(benzenesulfonyl)-8-methyl-7-azabicyclo[2.2.2]oct-2-ene-7-carboxylate
IUPAC: ethyl 7-(benzenesulfonyl)-3-methyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

Names & synonyms

83187-85-3NSC370645ETHYL 6-(BENZENESULFONYL)-8-METHYL-7-AZABICYCLO[2.2.2]OCT-2-ENE-7-CARBOXYLATEDTXSID80331127NSC-370645ETHYL 7-(BENZENESULFONYL)-3-METHYL-2-AZABICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE

Database identifiers

CAS: 83187-85-3
PubChem CID: 435482
DTXSID: DTXSID80331127

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 574

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