(3R,9aS)-tert-butyl 3-(3-cyano-2-cyclopropyl-4-fluorophenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
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Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCN2C[C@@H](c3ccc(F)c(C#N)c3C3CC3)OC[C@@H]2C1- InChIKey
RFFSTLBOQYUVJF-KXBFYZLASA-N- Molecular formula
- C22H28FN3O3
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.21146993
Names & identifiers
- Preferred name
- (3R,9aS)-tert-butyl 3-(3-cyano-2-cyclopropyl-4-fluorophenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
- IUPAC
- tert-butyl (3R,9aS)-3-(3-cyano-2-cyclopropyl-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
Names & synonyms
SCHEMBL15036688RFFSTLBOQYUVJF-KXBFYZLASA-N(3R,9aS)-tert-butyl 3-(3-cyano-2-cyclopropyl-4-fluorophenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
Database identifiers
- PubChem CID
- 89633338
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 668
Related reactions
1 records
Compound notes
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