Basic information
- CAS
62869-66-3- Standard SMILES
CC(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1- InChIKey
IKFYWULJJZOMAD-UHFFFAOYSA-N- Molecular formula
- C20H25NO3
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.18344366
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(3-methyl-1-butynyl)-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhex-3-ynoate
Names & synonyms
alpha-(3-Methyl-1-butynyl)mandelic acid 3-quinuclidinyl ester3-Quinuclidyl phenyl(3-methyl-1-butynyl)glycolate62869-66-3MANDELIC ACID, alpha-(3-METHYL-1-BUTYNYL)-, 3-QUINUCLIDINYL ESTERRefChem:351911DTXSID109786001-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhex-3-ynoate
Database identifiers
- CAS
62869-66-3- PubChem CID
- 44182
- DTXSID
DTXSID10978600- Nikkaji
- J147.722F
Properties
Computed structural properties
- XLogP
- 3.2
- 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
- 517
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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