AG00172B

1222996-05-5 | 8-Azabicyclo[3.2.1]octane-3,8-dicarboxylic acid, 8-(1,1-diMethylethyl) ester, (3-endo)-

AG00172B

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CAS Number	1222996-05-5
Catalog Number	AG00172B(AGN-PC-0WCKAD)
Chemical Name	8-Azabicyclo[3.2.1]octane-3,8-dicarboxylic acid, 8-(1,1-diMethylethyl) ester, (3-endo)-
IUPAC Name	(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
InChI	InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+
InChI Key	HKXICUDOIXLKLJ-PBINXNQUSA-N
MDL Number	MFCD17214354
Molecular Formula	C13H21NO4
Molecular Weight	255.3101
SMILES	O=C([C@@H]1C[C@@H](N2C(OC(C)(C)C)=O)CC[C@@H]2C1)O
Synonyms	280762-00-7, 1222996-05-5, EXO-8-BOC-8-AZABICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID, (3-endo)-8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid, 8-(1,1-dimethylethyl) ester, (3-endo)-, exo-8-[(tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid, exo-8-Boc-azabicyclo[3.2.1]octane-3-carboxylic acid, (1R,5S)-8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid, (1R,5S)-8-tert-Butoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid, (3-endo)-8-Azabicyclo[3.2.1]octane-3,8-dicarboxylic acid 8-(1,1-dimethylethyl) ester, exo-8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid, PubChem23402, SCHEMBL1574376, SCHEMBL2454540, SCHEMBL2671358, DTXSID90679401, HKXICUDOIXLKLJ-PBINXNQUSA-N, BBL103033, MFCD17214354, MFCD17214355, STL556842, ZINC44029804, AKOS025402572, AKOS026674351, ZINC101714749, ZINC142505319, FCH4054816, PB34907, SB22715, AK165478, AK171429, AS-33419, AS-51215, AJ-109086, ST1080496, CS-0049976, C-8221, (1R,3r,5S)-8-(tert-butoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid, (1R,3s,5S)-8-(tert-butoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid, (3-exo)-8-(tert-butoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid, N-Boc-8-Azabicyclo[3.2.1]octane-3-carboxylic acid, (1S,5S)-8-tert-Boc-8-azabicyclo-[3.2.1]octane-3-carboxylic acid, (1R,3R,5S)-rel-8-[(tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid,

Complexity	347
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	255.147g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	255.314g/mol
Monoisotopic Mass	255.147g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	66.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

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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