AG00H2U7

879687-92-0 | tert-Butyl 4-oxohexahydro-1H-isoindole-2(3H)-carboxylate

AG00H2U7

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CAS Number	879687-92-0
Catalog Number	AG00H2U7(AGN-PC-0VI093)
Chemical Name	tert-Butyl 4-oxohexahydro-1H-isoindole-2(3H)-carboxylate
IUPAC Name	tert-butyl 7-oxo-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate
InChI	InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-11(15)10(9)8-14/h9-10H,4-8H2,1-3H3
InChI Key	SGPWUVURFSJYQO-UHFFFAOYSA-N
MDL Number	MFCD17170012
Molecular Formula	C13H21NO3
Molecular Weight	239.3107
SMILES	O=C(N(CC12)CC2CCCC1=O)OC(C)(C)C
Synonyms	879687-92-0, tert-butyl 4-oxohexahydro-1H-isoindole-2(3H)-carboxylate, 2-Boc-hexahydro-1H-isoindol-4(2H)-one, tert-butyl 4-oxooctahydro-2H-isoindole-2-carboxylate, AK137343, 4-OXO-OCTAHYDRO-ISOINDOLE-2-CARBOXYLIC ACID TERT-BUTYL ESTER, SCHEMBL1692080, CTK7G2657, DTXSID10677262, KS-00000C6S, 4608AJ, MFCD17170012, AKOS015898424, ACN-001325, DS-5834, FCH1622398, NE64223, OR16704, QC-8862, AC-29547, DA-40905, SY036326, AX8258911, FT-0737947, MFCD17170012 (95%), AS-813/43502109, I10-0553, tert-butyl 4-oxo-octahydro-1H-isoindole-2-carboxylate, 4-Oxo-octahydroisoindole-2-carboxylic acid tert-butyl ester, Octahydro-4-oxo-2H-isoindole-2-carboxylic acid 1,1-dimethylethyl ester, tert-butyl 7-oxo-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate, C13H21NO3, tert-butyl 4-oxohexahydro-1H-isoindole-2(3H)-carboxylate, 95% - 1G 1g,

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	1.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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