AG000309

1008526-70-2 | 1-Azetidinecarboxylic acid, 3-hydroxy-3-(nitromethyl)-, 1,1-dimethylethyl ester

AG000309

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CAS Number	1008526-70-2
Catalog Number	AG000309(AGN-PC-0WA4D3)
Chemical Name	1-Azetidinecarboxylic acid, 3-hydroxy-3-(nitromethyl)-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 3-hydroxy-3-(nitromethyl)azetidine-1-carboxylate
InChI	InChI=1S/C9H16N2O5/c1-8(2,3)16-7(12)10-4-9(13,5-10)6-11(14)15/h13H,4-6H2,1-3H3
InChI Key	DUYWGUJDIRKARQ-UHFFFAOYSA-N
MDL Number	MFCD17015985
Molecular Formula	C9H16N2O5
Molecular Weight	232.2337
SMILES	O=C(N1CC(C[N+]([O-])=O)(O)C1)OC(C)(C)C
Synonyms	1008526-70-2, tert-butyl 3-hydroxy-3-(nitromethyl)azetidine-1-carboxylate, 1-BOC-3-HYDROXY-3-(NITROMETHYL)AZETIDINE, SCHEMBL3119841, DTXSID20725586, DUYWGUJDIRKARQ-UHFFFAOYSA-N, KS-000003HH, MFCD17015985, ZINC72267052, AKOS024438311, FCH1622182, PB27073, AK165419, AS-33616, OR317174, CS-0035800, C-8825, 3-Hydroxy-3-(nitromethyl)azetidine-1-carboxylic acid tert-butyl ester, 1-Azetidinecarboxylic acid, 3-hydroxy-3-(nitromethyl)-, 1,1-dimethylethyl ester,

Complexity	298
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	232.106g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	232.236g/mol
Monoisotopic Mass	232.106g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	95.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.4

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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