Mandelic acid, alpha-(1-propynyl)-, 2-methyl-3-quinuclidinyl ester
Basic information
- CAS
101711-18-6- Standard SMILES
CC#CC(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1- InChIKey
NXXSDGZHVJSMIG-UHFFFAOYSA-N- Molecular formula
- C19H23NO3
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.1677936
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(1-propynyl)-, 2-methyl-3-quinuclidinyl ester
- IUPAC
- (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-phenylpent-3-ynoate
Names & synonyms
2-Methyl-3-quinuclidyl phenyl(1-propynyl)glycolate101711-18-6MANDELIC ACID, alpha-(1-PROPYNYL)-, 2-METHYL-3-QUINUCLIDINYL ESTERRefChem:351907DTXSID209065702-METHYL-1-AZABICYCLO[2.2.2]OCTAN-3-YL 2-HYDROXY-2-PHENYLPENT-3-YNOATE
Database identifiers
- CAS
101711-18-6- PubChem CID
- 58827
- DTXSID
DTXSID20906570- Nikkaji
- J147.732C
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
- 505
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Compound notes
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