Basic information
- CAS
101756-51-8- Standard SMILES
CCC#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1- InChIKey
BEESRXUFFXFIJA-UHFFFAOYSA-N- Molecular formula
- C19H23NO3
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.1677936
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(1-butynyl)-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhex-3-ynoate
Names & synonyms
3-Quinuclidyl phenyl(1-butynyl)glycolate3-Quinuclidyl phenyl(1-butynyl)glycolate Balpha-(1-Butynyl)mandelic acid 3-quinuclidinyl ester101756-51-8MANDELIC ACID, alpha-(1-BUTYNYL)-, 3-QUINUCLIDINYL ESTERRefChem:351902DTXSID709066011-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhex-3-ynoate
Database identifiers
- CAS
101756-51-8- PubChem CID
- 58876
- DTXSID
DTXSID70906601- Nikkaji
- J147.676I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 491
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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