Basic information
- CAS
101756-52-9- Standard SMILES
CCC#CC(O)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1- InChIKey
CPSOCUUSNHHZOV-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)-, 3-alpha-tropanyl ester
- IUPAC
- (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylhex-3-ynoate
Names & synonyms
3-alpha-Tropanyl phenyl(1-butynyl)glycolatealpha-(1-Butynyl)mandelic acid 3-alpha-tropanyl ester101756-52-9MANDELIC ACID, alpha-(1-BUTYNYL)-, 3-alpha-TROPANYL ESTERRefChem:351901NSC6657698-Methyl-8-azabicyclo[3.2.1]oct-3-yl 2-hydroxy-2-phenyl-3-hexynoateCHEMBL1990699DTXSID30906602NSC-665769NCI60_022752(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenyl-hex-3-ynoate
Show more names
8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2-HYDROXY-2-PHENYLHEX-3-YNOATE
Database identifiers
- CAS
101756-52-9- PubChem CID
- 58877
- DTXSID
DTXSID30906602- ChEMBL
CHEMBL1990699
Properties
Computed structural properties
- XLogP
- 3.4
- 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
- 513
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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