Basic information
- CAS
50-36-2- Standard SMILES
COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C- InChIKey
ZPUCINDJVBIVPJ-PFSRBDOWSA-N- Molecular formula
- C17H21NO4
- Average molar mass
- 303.35 g/mol
- Monoisotopic mass
- 303.14705815
Overview
Candy is a sweet confection usually made with sugar or other sweeteners.
Names & identifiers
- Preferred name
- Candy
- IUPAC
- methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Names & synonyms
CandyColaSCHEMBL21932CHEMBL19151methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (2R,3S)-
Database identifiers
- CAS
50-36-2- PubChem CID
- 5760
- ChEMBL
CHEMBL19151
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Experimental & physicochemical properties
Dissociation Constants8.7
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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