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1243-80-7 | [2,2'-Bipyrrolidine]-1,1'-dicarboxylic acid, 2,2'-dicyano-3,3'-dioxo-, 1,1'-diethyl ester
CAS No: 1243-80-7 Catalog No: AG000LTD MDL No:
Product Description
Catalog Number:
AG000LTD
Chemical Name:
[2,2'-Bipyrrolidine]-1,1'-dicarboxylic acid, 2,2'-dicyano-3,3'-dioxo-, 1,1'-diethyl ester
CAS Number:
1243-80-7
Molecular Formula:
C16H18N4O6
Molecular Weight:
362.3373
IUPAC Name:
ethyl 2-cyano-2-(2-cyano-1-ethoxycarbonyl-3-oxopyrrolidin-2-yl)-3-oxopyrrolidine-1-carboxylate
InChI:
InChI=1S/C16H18N4O6/c1-3-25-13(23)19-7-5-11(21)15(19,9-17)16(10-18)12(22)6-8-20(16)14(24)26-4-2/h3-8H2,1-2H3
InChI Key:
YDRUQCATCVIBJJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)N1CCC(=O)C1(C#N)C1(C#N)C(=O)CCN1C(=O)OCC
NSC Number:
134473
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.123g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.342g/mol
Monoisotopic Mass:
362.123g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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