Basic information
- CAS
93101-74-7- Standard SMILES
O=C(OCC1=CN2CCC1CC2)C(O)(C1=CCCC1)c1ccccc1- InChIKey
GURMBSRAXNTMAC-UHFFFAOYSA-N- Molecular formula
- C21H25NO3
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.18344366
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(1-cyclopentenyl)-, (1-azabicyclo(2.2.2)oct-2-en-3-yl)methyl ester
- IUPAC
- 1-azabicyclo[2.2.2]oct-2-en-3-ylmethyl 2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate
Names & synonyms
93101-74-7Mandelic acid, alpha-(1-cyclopentenyl)-, (1-azabicyclo(2.2.2)oct-2-en-3-yl)methyl ester3-(1-Azabicyclo(2.2.2)oct-2-ene)methyl phenyl(1-cyclopentenyl)glycolateRefChem:351903DTXSID10918703(1-Azabicyclo[2.2.2]oct-2-en-3-yl)methyl (cyclopent-1-en-1-yl)(hydroxy)(phenyl)acetate(1-Azabicyclo[2.2.2]oct-2-en-3-yl)methyl (cyclopent-1-en-1-yl)(hydroxy)phenylacetate
Database identifiers
- CAS
93101-74-7- PubChem CID
- 56552
- DTXSID
DTXSID10918703- Nikkaji
- J147.682C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 568
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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