AG001RKW

159991-07-8 | 1H-Pyrrolo[3,4-b]pyridine-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (4aS,7aS)-

AG001RKW

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CAS Number	159991-07-8
Catalog Number	AG001RKW(AGN-PC-0Q7ROJ)
Chemical Name	1H-Pyrrolo[3,4-b]pyridine-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (4aS,7aS)-
IUPAC Name	tert-butyl (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
InChI	InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChI Key	LGEWGFOMLJQHLL-VHSXEESVSA-N
MDL Number	MFCD11973767
Molecular Formula	C12H22N2O2
Molecular Weight	226.3153
SMILES	O=C(N1CCC[C@]2([H])[C@@]1([H])CNC2)OC(C)(C)C
Synonyms	159991-07-8, (4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate, tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate, 181141-40-2, tert-butyl (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate, 1-Boc-1H-octahydro-pyrrolo[3,4-b]pyridine, AK-63358, AC1LU34N, CS-WAA0287, SCHEMBL1983358, CTK8B7856, DTXSID30364041, (4aR,7aS)-rel-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate, LGEWGFOMLJQHLL-VHSXEESVSA-N, 1368142-11-3, ZINC4203950, ANW-58791, MFCD11973767, (4AS,7AS)-TERT-BUTYL OCTAHYDROPYRROLO[3,4-B]PYRIDINE-1-CARBOXYLATE, AKOS016002030, FCH2843866, SB20446, AJ-48669, DS-15227, AX8212172, TC-147536, Q-3054, (S,S)-1-t-butoxycarbonyloctahydropyrrolo[3.4-b]pyridine, (S,S)-2-tert-butoxycarbonyl-2,8-diazabicyclo[4.3.0]nonan, cis-(4aS,7aS)-1-Boc-Octahydro-1H-pyrrolo[3,4-b]pyridine, (4aS,7aS)-1-t-Butoxycarbonyloctahydropyrrolo[3.4-b]pyridine, [1S,6S]-2-tertbutyloxycarbonyl-2,8-diazabicyclo[4,3,0]nonane, tert-Butyl rel-(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate, 1H-Pyrrolo[3,4-b]pyridine-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (4aS,7aS)-, CID1519435, Tert-butyl (1S,6R)-5,8-diazabicyclo[4.3.0]nonane-5-carboxylate, (4aS,7aS)-tert-Butyloctahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate,

Complexity	273
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	226.168g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	226.32g/mol
Monoisotopic Mass	226.168g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	41.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

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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