Mandelic acid, alpha-(3-methylbut-1-yn-3-enyl)-, 3-quinuclidinyl ester
Basic information
- CAS
101711-07-3- Standard SMILES
C=C(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1- InChIKey
GBTXSVZHHMYRNF-UHFFFAOYSA-N- Molecular formula
- C20H23NO3
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.1677936
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(3-methylbut-1-yn-3-enyl)-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
Names & synonyms
MANDELIC ACID, alpha-(3-METHYLBUT-1-YN-3-ENYL)-, 3-QUINUCLIDINYL ESTER101711-07-33-Quinuclidyl phenyl(3-methyl-but-1-yn-3-enyl)glycolate A3-Quinuclidyl phenyl(3-methyl-but-1-yn-3-enyl)glycolate BRefChem:351914NSC665760CHEMBL1988605DTXSID909065621-Azabicyclo[2.2.2]oct-3-yl 2-hydroxy-5-methyl-2-phenyl-5-hexen-3-ynoate1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoateNSC-665760NCI60_022743
Show more names
quinuclidin-3-yl 2-hydroxy-5-methyl-2-phenyl-hex-5-en-3-ynoate
Database identifiers
- CAS
101711-07-3- PubChem CID
- 58817
- DTXSID
DTXSID90906562- ChEMBL
CHEMBL1988605- Nikkaji
- J147.719F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 558
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Compound notes
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