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CID 25328651

PubChem CID
25328651
Structure
CID 25328651_small.png
Molecular Formula
Status
Non-live
Molecular Weight
306.33 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25328651.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]oxolan-2-one

2.1.2 InChI

InChI=1S/C16H19FN2O3/c1-11(20)12-2-3-14(13(17)10-12)18-5-7-19(8-6-18)15-4-9-22-16(15)21/h2-3,10,15H,4-9H2,1H3/t15-/m1/s1

2.1.3 InChIKey

VEYRHOCDCJEOGN-OAHLLOKOSA-N

2.1.4 SMILES

CC(=O)C1=CC(=C(C=C1)N2CCN(CC2)[C@@H]3CCOC3=O)F

2.2 Molecular Formula

C16H19FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.33 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
306.13797063 g/mol
Property Name
Monoisotopic Mass
Property Value
306.13797063 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.9 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
437
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