8-O-ethyl 2-O,3-O-dimethyl 8-azabicyclo[2.2.2]octa-2,5-diene-2,3,8-tricarboxylate
Basic information
- CAS
62587-48-8- Standard SMILES
CCOC(=O)N1CC2C=CC1C(C(=O)OC)=C2C(=O)OC- InChIKey
VRUSTUXBNBRNPD-UHFFFAOYSA-N- Molecular formula
- C14H17NO6
- Average molar mass
- 295.29 g/mol
- Monoisotopic mass
- 295.10558726
Names & identifiers
- Preferred name
- 8-O-ethyl 2-O,3-O-dimethyl 8-azabicyclo[2.2.2]octa-2,5-diene-2,3,8-tricarboxylate
- IUPAC
- 2-O-ethyl 5-O,6-O-dimethyl 2-azabicyclo[2.2.2]octa-5,7-diene-2,5,6-tricarboxylate
Names & synonyms
62587-48-8NSC2753918-O-ethyl 2-O,3-O-dimethyl 8-azabicyclo[2.2.2]octa-2,5-diene-2,3,8-tricarboxylateDTXSID60313704NSC-2753912-Ethyl 5,6-dimethyl 2-azabicyclo[2.2.2]octa-5,7-diene-2,5,6-tricarboxylate
Database identifiers
- CAS
62587-48-8- PubChem CID
- 321772
- DTXSID
DTXSID60313704
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 536
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Compound notes
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