AG00I8JS

459417-40-4 | Di-tert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate

AG00I8JS

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CAS Number	459417-40-4
Catalog Number	AG00I8JS(AGN-PC-0WO045)
Chemical Name	Di-tert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate
IUPAC Name	ditert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate
InChI	InChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-7-8-17(10-11(18)9-16)13(20)22-15(4,5)6/h7-10H2,1-6H3
InChI Key	PWHYEWGIMWCYTP-UHFFFAOYSA-N
MDL Number	MFCD21362344
Molecular Formula	C15H26N2O5
Molecular Weight	314.3773
SMILES	O=C(N1CCN(CC(=O)C1)C(=O)OC(C)(C)C)OC(C)(C)C
Synonyms	di-tert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate, 459417-40-4, SCHEMBL14800964, CTK4I9017, KS-00001AIX, DTXSID90718869, PWHYEWGIMWCYTP-UHFFFAOYSA-N, MFCD21362344, ZINC71864369, AM804935, AS-39779, TX-013389, CS-0037519, 6-OXO-[1,4]DIAZEPANE-1,4-DICARBOXYLIC ACID DI-TERT-BUTYL ESTER, ditert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate,

Complexity	408
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	314.184g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	314.382g/mol
Monoisotopic Mass	314.184g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	76.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
UN Code

Certificate of Analysis

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