Basic information
- CAS
92956-08-6- Standard SMILES
CCC#CC(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1- InChIKey
VOCRJOMVKAJZBC-UHFFFAOYSA-N- Molecular formula
- C20H25NO3
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.18344366
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(1-butynyl)-, 2-methyl-3-quinuclidinyl ester
- IUPAC
- (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-phenylhex-3-ynoate
Names & synonyms
2-Methyl-3-quinuclidyl phenyl(1-butynyl)glycolate92956-08-6alpha-(1-Butynyl)mandelic acid 2-methyl-3-quinuclidinyl esterMANDELIC ACID, alpha-(1-BUTYNYL)-, 2-METHYL-3-QUINUCLIDINYL ESTERRefChem:351900NSC665770CHEMBL1971213DTXSID40918837NSC-665770NCI60_022753(2-methylquinuclidin-3-yl) 2-hydroxy-2-phenyl-hex-3-ynoate2-Methyl-1-azabicyclo[2.2.2]oct-3-yl 2-hydroxy-2-phenyl-3-hexynoate
Show more names
2-Methyl-1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhex-3-ynoate
Database identifiers
- CAS
92956-08-6- PubChem CID
- 56501
- DTXSID
DTXSID40918837- ChEMBL
CHEMBL1971213- Nikkaji
- J147.675K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 519
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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