AG00236D

1818843-13-8 | 2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester, (1R,4R)-

AG00236D

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CAS Number	1818843-13-8
Catalog Number	AG00236D(AGN-PC-0WBRMP)
Chemical Name	2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester, (1R,4R)-
IUPAC Name	tert-butyl (1R,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
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/t8-,9-/m1/s1
InChI Key	AUKQEIHIPOHGHN-RKDXNWHRSA-N
MDL Number	MFCD28502535
Molecular Formula	C12H19NO3
Molecular Weight	225.2842
SMILES	CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CC2=O
Synonyms	1818843-13-8, tert-butyl (1R,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate, (1R,4R)-tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate, SCHEMBL17639926, ZINC84312165, AKOS025311353, CS-0048673, (1R,4R)-2-Boc-2-azabicyclo[2.2.2]octan-5-one, tert-Butyl (1r,4r)-rel-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate,

Complexity	319
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	225.136g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	225.288g/mol
Monoisotopic Mass	225.136g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	46.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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