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CID 42455287

PubChem CID
42455287
Structure
CID 42455287_small.png
Molecular Formula
Status
Non-live
Molecular Weight
325.37 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42455287.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl-(2-methylprop-2-enyl)azanium

2.1.2 InChI

InChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)6-3-7-21(16(17)22)10-13-4-5-14(18)15(19)8-13/h4-5,8,20,23H,1,3,6-7,9-11H2,2H3/p+1/t17-/m1/s1

2.1.3 InChIKey

KYWMJZIBSHIBJJ-QGZVFWFLSA-O

2.1.4 SMILES

CC(=C)C[NH2+]C[C@@]1(CCCN(C1=O)CC2=CC(=C(C=C2)F)F)O

2.2 Molecular Formula

C17H23F2N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.37 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
325.17275930 g/mol
Property Name
Monoisotopic Mass
Property Value
325.17275930 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
446
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS