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Ezetimibe Impurity 161

CAT: 1299-RM-E262161-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262161-03Size:50 mg
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CAS Number
112022-81-8
Synonyms
(S) -1-methyl-3,3-diphenyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole
Molecular Formula
C18H20BNO
Molecular Weight
277.17
Target Alternative Name
Ezetimibe
Product Name Synonym
(S) -1-methyl-3,3-diphenyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole

Chemical Information

(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
CAS Number112022-81-8
PubChem CID2734713
IUPAC Name(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
Molecular FormulaC18H20BNO
Molecular Weight277.2
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity344
SMILES
B1(N2CCC[C@H]2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m0/s1
InChIKey
VMKAFJQFKBASMU-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
CAS: 112022-81-8
CID: 2734713
Formula: C18H20BNO
MW: 277.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight277.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass277.1637944
Monoisotopic Mass277.1637944
Topological Polar Surface Area12.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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