Basic information
- CAS
92997-40-5- Standard SMILES
C#CC(O)(C(=O)OC1CCN(C)CC1)c1ccccc1- InChIKey
PXPGZBNLUTXHFM-UHFFFAOYSA-N- Molecular formula
- C16H19NO3
- Average molar mass
- 273.33 g/mol
- Monoisotopic mass
- 273.13649347
Names & identifiers
- Preferred name
- Mandelic acid, alpha-ethynyl-, 1-methyl-4-piperidyl ester
- IUPAC
- (1-methylpiperidin-4-yl) 2-hydroxy-2-phenylbut-3-ynoate
Names & synonyms
92997-40-5MANDELIC ACID, alpha-ETHYNYL-, 1-METHYL-4-PIPERIDYL ESTERRefChem:1088815alpha-Ethynylmandelic acid 1-methyl-4-piperidyl ester1-Methyl-4-piperidyl phenyl(ethynyl)glycolateDTXSID609187981-METHYLPIPERIDIN-4-YL 2-HYDROXY-2-PHENYLBUT-3-YNOATE
Database identifiers
- CAS
92997-40-5- PubChem CID
- 56514
- DTXSID
DTXSID60918798- Nikkaji
- J147.699H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 386
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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