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Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)C(CC[N+](=O)[O-])=C[C@H]1C(N)=O- InChIKey
IMPGPLSYSWRHFK-IRXDYDNUSA-N- Molecular formula
- C20H28N4O6
- Average molar mass
- 420.5 g/mol
Names & identifiers
- Preferred name
- (2S,5R)-tert-butyl 5-(benzyloxyamino)-2-carbamoyl-4-(2-nitroethyl)-5,6-dihydropyridine-1(2H)-carboxylate
- IUPAC
- tert-butyl (3R,6S)-6-carbamoyl-4-(2-nitroethyl)-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate
Names & synonyms
SCHEMBL15320279IMPGPLSYSWRHFK-IRXDYDNUSA-N(2S,5R)-tert-butyl 5-(benzyloxyamino)-2-carbamoyl-4-(2-nitroethyl)-5,6-dihydropyridine-1(2H)-carboxylate
Database identifiers
- PubChem CID
- 89852452
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 649
Related reactions
2 records
Compound notes
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