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CID 42349220

PubChem CID
42349220
Structure
CID 42349220_small.png
Molecular Formula
Status
Non-live
Molecular Weight
323.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42349220.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl-methyl-(2-methylpropyl)azanium

2.1.2 InChI

InChI=1S/C18H27FN2O2/c1-14(2)11-20(3)13-18(23)9-4-10-21(17(18)22)12-15-5-7-16(19)8-6-15/h5-8,14,23H,4,9-13H2,1-3H3/p+1/t18-/m0/s1

2.1.3 InChIKey

AOKJCQSBBYFMPE-SFHVURJKSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C18H28FN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
323.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
323.21348130 g/mol
Property Name
Monoisotopic Mass
Property Value
323.21348130 g/mol
Property Name
Topological Polar Surface Area
Property Value
45 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
396
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