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Grazoprevir impurity 1 (Standard)

CAT: 0804-HY-78628RSize: 1 EachDry Ice: NoHazardous: No
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Description
1- (tert-Butyl) 2-methyl (2S,4R) -4- ((3-chloro-7-methoxyquinoxalin-2-yl) oxy) pyrrolidine-1,2-dicarboxylate (Standard) is the analytical standard of 1- (tert-Butyl) 2-methyl (2S,4R) -4- ((3-chloro-7-methoxyquinoxalin-2-yl) oxy) pyrrolidine-1,2-dicarboxylate. This product is intended for research and analytical applications.
CAS Number
1206524-79-9
UNSPSC
12352005
Target
Reference Standards
Related Pathways
Others
Smiles
COC1=CC=C(N=C(Cl)C(O[C@@H](CN2C(OC(C)(C)C)=O)C[C@H]2C(OC)=O)=N3)C3=C1
Molecular Formula
C20H24ClN3O6
Molecular Weight
437.88
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

1-(tert-Butyl) 2-methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate
CAS Number1206524-79-9
PubChem CID58428457
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
Molecular FormulaC20H24ClN3O6
Molecular Weight437.9
XLogP3.5
Topological Polar Surface Area100
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity630
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)OC2=NC3=C(C=CC(=C3)OC)N=C2Cl
InChI
InChI=1S/C20H24ClN3O6/c1-20(2,3)30-19(26)24-10-12(9-15(24)18(25)28-5)29-17-16(21)22-13-7-6-11(27-4)8-14(13)23-17/h6-8,12,15H,9-10H2,1-5H3/t12-,15+/m1/s1
InChIKey
ZYJYPPYJVAFFOX-DOMZBBRYSA-N
Chemical Structure
2D Structure
2D structure of 1-(tert-Butyl) 2-methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate
CAS: 1206524-79-9
CID: 58428457
Formula: C20H24ClN3O6
MW: 437.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.9
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass437.1353632
Monoisotopic Mass437.1353632
Topological Polar Surface Area100 Ų
Heavy Atom Count30
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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