Tert-butyl 5-oxo-2-azabicyclo(2.2.2)octane-2-carboxylate
Basic information
- CAS
617714-22-4- Standard SMILES
CC(C)(C)OC(=O)N1CC2CCC1CC2=O- InChIKey
AUKQEIHIPOHGHN-UHFFFAOYSA-N- Molecular formula
- C12H19NO3
- Average molar mass
- 225.28 g/mol
- Monoisotopic mass
- 225.13649347
Names & identifiers
- Preferred name
- Tert-butyl 5-oxo-2-azabicyclo(2.2.2)octane-2-carboxylate
- IUPAC
- tert-butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
- English name
- tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
- Molecular formula
- C12H19NO3
- Molecular weight
- 225.28
Names & synonyms
617714-22-4tert-butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylateTert-butyl 5-oxo-2-azabicyclo(2.2.2)octane-2-carboxylateRefChem:894257889-198-5MFCD170167012-boc-5-oxo-2-azabicyclo[2.2.2]octane2-Boc-2-azabicyclo[2.2.2]octan-5-one2-AZABICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID, 5-OXO-1,1-DIMETHYLETHYL ESTERtert-butyl5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate5-Oxo-2-aza-bicyclo[2.2.2]octane-2-carboxylic acid tert-butyl estertert-Butyl 5-oxo-2-azab
Show more names
N-BOC-5-Oxo-2-Azabicyclo[2.2.2]octaneert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylateTERT-BUTYL 5-0X0-2- AZABICYCL0[2. 2. 2]OCTANE-2— CARBOXYLATE2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, 1,1-dim...2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester
SCHEMBL17628835SZA714222-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-,1,1-dimethylethyl esterAKOS023412741PB34901SB40783SB46440AS-33825
Database identifiers
- CAS
617714-22-4- PubChem CID
- 72207652
- EC Number
- 889-198-5
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Boiling point
- 325.8 · 325.8±35.0 °C(Predicted)
- Density
- 1.139 · 1.139±0.06 g/cm3(Predicted)
- storage temp.
- 0 · Store at 0-8 °C
- pka
- -1.62 · -1.62±0.20(Predicted)
- InChI
- InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)6-10(8)14/h8-9H,4-7H2,1-3H3
- InChIKey
- AUKQEIHIPOHGHN-UHFFFAOYSA-N
- SMILES
- C12CCC(C(=O)C1)CN2C(OC(C)(C)C)=O
- CAS DataBase Reference
- 617714 · 617714-22-4
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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 Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usestert-Butyl 5-Oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is a useful reactant for design and synthesis of CCR3 antagonists.
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Related reactions
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Compound notes
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