Basic information
- CAS
1698861-98-1- Standard SMILES
O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1- InChIKey
GSACSNZDHJZZPI-QWFUGVESSA-N- Molecular formula
- C23H23N3O6
- Average molar mass
- 437.4 g/mol
- Monoisotopic mass
- 437.15868546
Names & identifiers
- Preferred name
- 1,6-Diazabicyclo(3.2.1)octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, (3aR,4S,7R,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl ester, (1R,2S,5R)-
- IUPAC
- [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
Names & synonyms
1,6-Diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, (3aR,4S,7R,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl ester, (1R,2S,5R)-1698861-98-11,6-Diazabicyclo(3.2.1)octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, (3aR,4S,7R,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl ester, (1R,2S,5R)-RefChem:221496817-189-8SCHEMBL18085030GSACSNZDHJZZPI-QWFUGVESSA-NDTXSID801099076(1R,2S,6R,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl (2S,5R)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate(1R,2S,6R,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl(2S,5R)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
Database identifiers
- CAS
1698861-98-1- PubChem CID
- 91668280
- DTXSID
DTXSID801099076- EC Number
- 817-189-8
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 96.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 853
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationREACH registered substance: 1,6-Diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, (3aR,4S,7R,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl ester, (1R,2S,5R)- (EC: 817-189-8)
Hazard Classes and CategoriesNot Classified
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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