AG002924

203661-68-1 | 2H-Isoindole-2-carboxylic acid, octahydro-5-oxo-, 1,1-dimethylethyl ester

AG002924

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CAS Number	203661-68-1
Catalog Number	AG002924(AGN-PC-0WCKFT)
Chemical Name	2H-Isoindole-2-carboxylic acid, octahydro-5-oxo-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 6-oxo-3,3a,4,5,7,7a-hexahydro-1H-isoindole-2-carboxylate
InChI	InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-10H,4-8H2,1-3H3
InChI Key	KEEXIHAGXWAFOF-UHFFFAOYSA-N
MDL Number	MFCD23105947
Molecular Formula	C13H21NO3
Molecular Weight	239.3107
SMILES	O=C(N(CC1C2)CC1CCC2=O)OC(C)(C)C
Synonyms	203661-68-1, 2-Boc-5-oxo-octahydro-isoindole, tert-butyl 5-oxo-octahydro-1H-isoindole-2-carboxylate, tert-Butyl 5-oxohexahydro-1H-isoindole-2(3H)-carboxylate, 1469445-12-2, tert-butyl hexahydro-6-oxo-1H-isoindole-2(3H)-carboxylate, tert-butyl 5-oxooctahydro-2H-isoindole-2-carboxylate, SCHEMBL6747266, KEEXIHAGXWAFOF-UHFFFAOYSA-N, KS-000007FT, MFCD23105947, AKOS023210548, PB36520, SB20605, AS-34680, DA-43320, CS-0046602, FT-0704174, tert-butyl 5-oxo-octahydro-1H-isoindole-2-, 2-Boc-5-oxo-octahydro-isoindole, AldrichCPR, Q-3586, 8-(tert-Butoxycarbonyl)-8-azabicyclo[4.3.0]nonan-3-one, 2H-Isoindole-2-carboxylic acid, octahydro-5-oxo-, 1,1-dimethylethyl ester, tert-butyl 6-oxo-3,3a,4,5,7,7a-hexahydro-1H-isoindole-2-carboxylate, Carboxylate,

Complexity	332
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	239.152g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	239.315g/mol
Monoisotopic Mass	239.152g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	46.6A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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