N-[(1R,2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-octanamide
Basic information
- CAS
1092472-66-6- Standard SMILES
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2- InChIKey
FJZZPCZKBUKGGU-XXBNENTESA-N- Molecular formula
- C23H36N2O4
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.26750763
Names & identifiers
- Preferred name
- N-[(1R,2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-octanamide
- IUPAC
- N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide
- English name
- Eliglustat Impurity 2（Eliglustat SR-Isomer）
- Molecular formula
- C23H36N2O4
- Molecular weight
- 404.54
Names & synonyms
1092472-66-6N-[(1R,2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-octanamideEliglustat Impurity 5E3QK84RU6UEliglustat (RS) diastereomerSCHEMBL4058275Eliglustat (1R,2S) diastereomerN-((1S,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamideN-[(1R,2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamideOctanamide, N-[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-1S 2R-EliglustatEliglustat Impurity
Show more names
Eliglukast Impurity 6Eliglustat Impurity 18Eliglustat Impurity 2（Eliglustat SR-Isomer）N-((1S,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanami
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 71 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 483
Physicochemical properties
- Boiling point
- 615.5 · 615.5±55.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- pka
- 13.45 · 13.45±0.20(Predicted)
Chemistry & industry
Applications
UsesN-[(1R,2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-octanamide is derived from N-Carboxyl-L-serine N-Benzyl Ester (C182415), which is a building block in peptide synthesis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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