Basic information
- CAS
93101-40-7- Standard SMILES
CC(C)C(O)(C(=O)OCCC1=CCN(C)CC1)c1ccccc1- InChIKey
ACUUGWZGMVEBOS-UHFFFAOYSA-N- Molecular formula
- C19H27NO3
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.19909372
Names & identifiers
- Preferred name
- Mandelic acid, alpha-isopropyl-, 2-(1-methyl-1,2,3,6-tetrahydro-4-pyridyl)ethyl ester
- IUPAC
- 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl 2-hydroxy-3-methyl-2-phenylbutanoate
Names & synonyms
93101-40-7Mandelic acid, alpha-isopropyl-, 2-(1-methyl-1,2,3,6-tetrahydro-4-pyridyl)ethyl esterRefChem:10888184-(1-Methyl-1,2,3,6-tetrahydropyridine)ethyl-alpha-isopropyl-alpha-phenylglycolateDTXSID409187112-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl 2-hydroxy-3-methyl-2-phenylbutanoate
Database identifiers
- CAS
93101-40-7- PubChem CID
- 56544
- DTXSID
DTXSID40918711- Nikkaji
- J147.711K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 426
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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