AG0018QW

1385694-44-9 | 1H-Pyrrolo[3,4-b]pyridine-1,6(2H)-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) 6-(phenylmethyl) ester

AG0018QW

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CAS Number	1385694-44-9
Catalog Number	AG0018QW(AGN-PC-0WA4ET)
Chemical Name	1H-Pyrrolo[3,4-b]pyridine-1,6(2H)-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) 6-(phenylmethyl) ester
IUPAC Name	6-O-benzyl 1-O-tert-butyl 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate
InChI	InChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-11-7-10-16-12-21(13-17(16)22)18(23)25-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChI Key	HBDBZWDKPOODPS-UHFFFAOYSA-N
MDL Number	MFCD22375697
Molecular Formula	C20H28N2O4
Molecular Weight	360.4473
SMILES	CC(C)(C)OC(=O)N1CCCC2CN(CC12)C(=O)OCC1=CC=CC=C1
Synonyms	1-Boc-6-Cbz-octahydropyrrolo[3,4-b]pyridine, 1385694-44-9, KS-00000E8T, 5095AJ, MFCD22375697, AKOS024256254, FCH2877301, TRA0062312, AS-32382, SY019896, TC-306696, K-4484, MFCD22375697 (97+%), 1H-Pyrrolo[3,4-b]pyridine-1,6(2H)-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) 6-(phenylmethyl) ester, 6-O-benzyl 1-O-tert-butyl 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate, C20H28N2O4, 106910-77-4,

Complexity	510
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	360.205g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	360.454g/mol
Monoisotopic Mass	360.205g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	59.1A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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