Basic information
- CAS
101711-06-2- Standard SMILES
C=C(C)C#CC(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1- InChIKey
VAZMYEINDVOWBR-UHFFFAOYSA-N- Molecular formula
- C21H25NO3
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.18344366
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(3-methylbut-1-yn-3-enyl)-, 2-methyl-3-quinuclidinyl ester
- IUPAC
- (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
- English name
- (7-methyl-1-azabicyclo[2.2.2]oct-8-yl) 2-hydroxy-5-methyl-2-phenyl-hex -5-en-3-ynoate
- Molecular formula
- C21H25NO3
- Molecular weight
- 339.43
Names & synonyms
101711-06-22-Methyl-3-quinuclidyl phenyl(3-methyl-but-1-yn-3-enyl)glycolateMANDELIC ACID, alpha-(3-METHYLBUT-1-YN-3-ENYL)-, 2-METHYL-3-QUINUCLIDINYL ESTERRefChem:351913NSC665860(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoateCHEMBL1980938DTXSID30906561NSC-6658602-Methyl-1-azabicyclo[2.2.2]oct-3-yl 2-hydroxy-5-methyl-2-phenyl-5-hexen-3-ynoate(7-METHYL-1-AZABICYCLO[2.2.2]OCT-8-YL) 2-HYDROXY-5-METHYL-2-PHENYL-HEX -5-EN-3-YNOATENCI60_022800
Show more names
Benzeneacetic acid, α-hydroxy-α-(3-methyl-3-buten-1-yn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
(2-methylquinuclidin-3-yl) 2-hydroxy-5-methyl-2-phenyl-hex-5-en-3-ynoate2-METHYL-1-AZABICYCLO[2.2.2]OCTAN-3-YL 2-HYDROXY-5-METHYL-2-PHENYLHEX-5-EN-3-YNOATE
Database identifiers
- CAS
101711-06-2- PubChem CID
- 58816
- DTXSID
DTXSID30906561- ChEMBL
CHEMBL1980938- Nikkaji
- J147.717J
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 587
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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