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Omarigliptin Impurity E

CAT: 1299-RM-O131805-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O131805-03Size:50 mg
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CAS Number
1456616-43-5
Synonyms
Tert-butyl ((2R,3R) -2- (2,5-difluorophenyl) -5-oxotetrahydro-2H-pyran-3-yl) carbamate
Molecular Formula
C16H19F2NO4
Molecular Weight
327.32
Target Alternative Name
Omarigliptin
Product Name Synonym
Tert-butyl ((2R,3R) -2- (2,5-difluorophenyl) -5-oxotetrahydro-2H-pyran-3-yl) carbamate

Chemical Information

tert-Butyl ((2R,3R)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl)carbamate
CAS Number1456616-43-5
PubChem CID118705136
IUPAC Nametert-butyl N-[(2R,3R)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
Molecular FormulaC16H19F2NO4
Molecular Weight327.32
XLogP2.1
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity452
SMILES
CC(C)(C)OC(=O)N[C@@H]1CC(=O)CO[C@@H]1C2=C(C=CC(=C2)F)F
InChI
InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14-/m1/s1
InChIKey
OTCULXVRRSCLLI-ZIAGYGMSSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl ((2R,3R)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl)carbamate
CAS: 1456616-43-5
CID: 118705136
Formula: C16H19F2NO4
MW: 327.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.32
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass327.12821441
Monoisotopic Mass327.12821441
Topological Polar Surface Area64.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity452
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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