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CID 28705588

PubChem CID
28705588
Structure
CID 28705588_small.png
Molecular Formula
Status
Non-live
Molecular Weight
260.76 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28705588.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[(2R)-2-chloropropanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

2.1.2 InChI

InChI=1S/C12H21ClN2O2/c1-9(13)10(16)14-5-7-15(8-6-14)11(17)12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1

2.1.3 InChIKey

YPKUZJYLTPNAKJ-SECBINFHSA-N

2.1.4 SMILES

C[C@H](C(=O)N1CCN(CC1)C(=O)C(C)(C)C)Cl

2.2 Molecular Formula

C12H21ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.76 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
260.1291556 g/mol
Property Name
Monoisotopic Mass
Property Value
260.1291556 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.6 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
304
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