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Prasugrel Carboxyenone Impurity

CAT: 0572-TRC-P701175-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P701175-50MGSize:50 mg
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CAS Number
2923493-61-0
Hazard Statement
No Data Available
Smiles
FC1=CC=CC=C1C(N(CCC/2=O)CC2=C\C(O)=O)C(C3CC3)=O
Molecular Formula
C18H18FNO4
Molecular Weight
331.34
InChI
InChI=1S/C18H18FNO4/c19-14-4-2-1-3-13(14)17(18(24)11-5-6-11)20-8-7-15(21)12(10-20)9-16(22)23/h1-4,9,11,17H,5-8,10H2,(H,22,23)/b12-9-
Additionnal Information
IUPAC name: (Z)-2-(1-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4-oxopiperidin-3-ylidene)acetic acid
Shipping Conditions
Room Temperature

Chemical Information

Prasugrel Carboxyenone Impurity
CAS Number2923493-61-0
PubChem CID59407288
IUPAC Name(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-oxopiperidin-3-ylidene]acetic acid
Molecular FormulaC18H18FNO4
Molecular Weight331.3
XLogP-0.9
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity569
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(=O)/C(=C\C(=O)O)/C3
InChI
InChI=1S/C18H18FNO4/c19-14-4-2-1-3-13(14)17(18(24)11-5-6-11)20-8-7-15(21)12(10-20)9-16(22)23/h1-4,9,11,17H,5-8,10H2,(H,22,23)/b12-9-
InChIKey
SJWHMQBZYXSYLW-XFXZXTDPSA-N
Chemical Structure
2D Structure
2D structure of Prasugrel Carboxyenone Impurity
CAS: 2923493-61-0
CID: 59407288
Formula: C18H18FNO4
MW: 331.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.3
XLogP3-0.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass331.12198622
Monoisotopic Mass331.12198622
Topological Polar Surface Area74.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity569
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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