AG000VL5

1311390-85-8 | 2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 6-oxo-, 1,1-dimethylethyl ester

AG000VL5

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CAS Number	1311390-85-8
Catalog Number	AG000VL5(AGN-PC-0WBRLG)
Chemical Name	2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 6-oxo-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 6-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)10(14)6-8/h8-9H,4-7H2,1-3H3
InChI Key	TZFSRKZPRIJHFU-UHFFFAOYSA-N
MDL Number	MFCD23106477
Molecular Formula	C12H19NO3
Molecular Weight	225.2842
SMILES	O=C(N(CC1C2)C(CC1)C2=O)OC(C)(C)C
Synonyms	1311390-85-8, 2-Boc-2-azabicyclo[2.2.2]octane-6-one, tert-butyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate, SCHEMBL1975303, TZFSRKZPRIJHFU-UHFFFAOYSA-N, MFCD23106477, AKOS023412195, FCH3050882, PB38421, SB10903, KS-0000046C, AK170841, AS-33877, CS-0048152, Q-5003, tert-butyl 5-oxo-3-azabicyclo[2.2.2]octane-3-carboxylate, tert-butyl 7-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate, 2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 6-oxo-, 1,1-dimethylethyl ester,

Complexity	319
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
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	2
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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