AG00962N

1105663-96-4 | Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate

AG00962N

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CAS Number	1105663-96-4
Catalog Number	AG00962N(AGN-PC-0CZRYL)
Chemical Name	Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate
IUPAC Name	1-O-tert-butyl 3-O-ethyl 3-cyanoazetidine-1,3-dicarboxylate
InChI	InChI=1S/C12H18N2O4/c1-5-17-9(15)12(6-13)7-14(8-12)10(16)18-11(2,3)4/h5,7-8H2,1-4H3
InChI Key	OZRWQLNFGSPWGB-UHFFFAOYSA-N
MDL Number	MFCD19105355
Molecular Formula	C12H18N2O4
Molecular Weight	254.2823
SMILES	C(=O)(OCC)C1(C#N)CN(C1)C(=O)OC(C)(C)C
Synonyms	1105663-96-4, 1-tert-Butyl 3-ethyl 3-cyanoazetidine-1,3-dicarboxylate, Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate, SCHEMBL428762, CTK8C0376, DTXSID70732386, OZRWQLNFGSPWGB-UHFFFAOYSA-N, 1967AA, 1968AA, ANW-64579, MFCD17016129, ZINC83428612, AKOS016006114, PB25631, KS-000003Y5, AK103683, AS-33790, SC-43416, AJ-125957, AX8235222, TX-015472, CS-0052383, Q-2537, 1-?tert-?butyl 3-?ethyl 3-?cyanoazetidine-?1,?3-?d, O1-tert-Butyl O3-ethyl 3-cyanoazetidine-1,3-dicarboxylate, 3-Cyano-azetidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester, C6H8O3, C12H18N2O4, Methyl 2-(oxetan-3-ylidene)acetate, 1-tert-Butyl3-ethyl3-cyanoazetidine-1,3-dicarboxylate, 1105665-34-6,

Complexity	396
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	254.127g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	254.286g/mol
Monoisotopic Mass	254.127g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	79.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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