AG000WYK

1273567-44-4 | 1,4-Oxazepine-2,4(5H)-dicarboxylic acid, tetrahydro-, 4-(1,1-dimethylethyl) ester, (2S)-

AG000WYK

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CAS Number	1273567-44-4
Catalog Number	AG000WYK(AGN-PC-0WAMHD)
Chemical Name	1,4-Oxazepine-2,4(5H)-dicarboxylic acid, tetrahydro-, 4-(1,1-dimethylethyl) ester, (2S)-
IUPAC Name	(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
InChI	InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChI Key	YGITYLFOIAYYJU-QMMMGPOBSA-N
MDL Number	MFCD19442252
Molecular Formula	C11H19NO5
Molecular Weight	245.2723
SMILES	O=C([C@H]1OCCCN(C(OC(C)(C)C)=O)C1)O
Synonyms	1273567-44-4, (S)-4-(TERT-BUTOXYCARBONYL)-1,4-OXAZEPANE-2-CARBOXYLIC ACID, SCHEMBL16932340, KS-00000THB, YGITYLFOIAYYJU-QMMMGPOBSA-N, MFCD19442252, ZINC42684288, AKOS027255431, AM805591, DS-10134, AJ-104504, CS-0038548, (2S)-4-(tert-Butoxycarbonyl)-1,4-oxazepane-2-carboxylic acid, (S)-4-tert-butyloxycarbonyl-[1,4]oxazepane-2-carboxylic acid, (2S)-4-(1,1-dimethylethyl) ester-tetrahydro-1,4-Oxazepine-2,4(5H)-dicarboxylic acid, (2S)-4-[(2-Methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid, C11H19NO5,

Complexity	297
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	245.126g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	245.275g/mol
Monoisotopic Mass	245.126g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	76.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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