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Ceftobiprole Impurity 41

CAT: 1299-RM-C753041-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C753041-02Size:25 mg
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CAS Number
400045-51-4
Synonyms
((3'S) -1'- (tert-butoxycarbonyl) -2-oxo-[1,3'-bipyrrolidin]-3-yl) triphenylphosphonium bromide
Molecular Formula
C31H36BrN2O3P
Molecular Weight
595.52
Target Alternative Name
Ceftobiprole
Product Name Synonym
((3'S) -1'- (tert-butoxycarbonyl) -2-oxo-[1,3'-bipyrrolidin]-3-yl) triphenylphosphonium bromide

Chemical Information

((3'S)-1'-(tert-Butoxycarbonyl)-2-oxo-[1,3'-bipyrrolidin]-3-yl)triphenylphosphonium bromide
CAS Number400045-51-4
PubChem CID56923599
IUPAC Name[1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
Molecular FormulaC31H36BrN2O3P
Molecular Weight595.5
Topological Polar Surface Area49.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity747
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)N2CCC(C2=O)[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]
InChI
InChI=1S/C31H36N2O3P.BrH/c1-31(2,3)36-30(35)32-21-19-24(23-32)33-22-20-28(29(33)34)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-18,24,28H,19-23H2,1-3H3;1H/q+1;/p-1/t24-,28?;/m0./s1
InChIKey
ZKEAMDLNJODGFF-UMBBOSETSA-M
Chemical Structure
2D Structure
2D structure of ((3'S)-1'-(tert-Butoxycarbonyl)-2-oxo-[1,3'-bipyrrolidin]-3-yl)triphenylphosphonium bromide
CAS: 400045-51-4
CID: 56923599
Formula: C31H36BrN2O3P
MW: 595.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight595.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass594.16469
Monoisotopic Mass594.16469
Topological Polar Surface Area49.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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