AG008TPH

1174018-99-5 | Sulfuric acid mono-[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl] ester

AG008TPH

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CAS Number	1174018-99-5
Catalog Number	AG008TPH(AGN-PC-0WNGUK)
Chemical Name	Sulfuric acid mono-[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl] ester
IUPAC Name	[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
InChI	InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
InChI Key	SMOBCLHAZXOKDQ-ZJUUUORDSA-N
MDL Number	MFCD28502833
Molecular Formula	C12H20N4O6S
Molecular Weight	348.3754
SMILES	OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NC2CCNCC2)C1=O
UNII	1OQF7TT3PF
Synonyms	(2S,5R)-7-oxo-N-(4-piperidinyl)-6-(sulfooxy)-1,6-diazabicyclo(3.2.1)octane-2-carboxamide, MK-7655, MK7655, relebactam, relebactam anhydrous, Relebactam, 1174018-99-5, MK-7655, Relebactam anhydrous, UNII-1OQF7TT3PF, 1OQF7TT3PF, CHEMBL3112741, Sulfuric acid, mono[(1R,2S,5R)-7-oxo-2-[(4-piperidinylamino)carbonyl]-1,6-diazabicyclo[3.2.1]oct-6-yl] ester, Relebactam [INN], MK7655, MK 7655, (-)-Relebactam anhydrous, BDBM1858, SCHEMBL3721178, EX-A864, SMOBCLHAZXOKDQ-ZJUUUORDSA-N, MK-7655A, BDBM50447651, MFCD28502833, ZINC43206319, CS-5391, DB12377, SB16968, AS-35205, HY-16752, Sulfuric acid mono-((2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo(3.2.1)oct-6-yl) ester, US8487073, 1A, J3.628.086G, KS-00000649, MK-7655;MK7655;MK 7655, J-690043, (2S,5R)-7-oxo-N-piperidin-4-yl-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide, D02VSP, N-{2-[(5-Fluoro-2-{[2-methoxy-4-(4-morpholinyl)phenyl]amino}-4-pyrimidinyl)amino]phenyl}methanesulfonamide, Sulfuric acid mono-[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl] ester, Sulfuric acid mono[(1R,2S,5R)-7-oxo-2-[(4-piperidinylamino)carbonyl]-1,6-diazabicyclo[3.2.1]oct-6-yl] ester,

Complexity	585
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	348.11g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	348.374g/mol
Monoisotopic Mass	348.11g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	137A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-3.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

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