An official website of the United States government

CID 33784668

PubChem CID
33784668
Structure
CID 33784668_small.png
Molecular Formula
Status
Non-live
Molecular Weight
226.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33784668.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-oxopentanoate

2.1.2 InChI

InChI=1S/C12H21NO3/c1-9-6-10(2)8-13(7-9)11(14)4-3-5-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/p-1/t9-,10-/m1/s1

2.1.3 InChIKey

PIIVOUXFJSHAAD-NXEZZACHSA-M

2.1.4 SMILES

C[C@@H]1C[C@H](CN(C1)C(=O)CCCC(=O)[O-])C

2.2 Molecular Formula

C12H20NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
226.29 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
226.14431850 g/mol
Property Name
Monoisotopic Mass
Property Value
226.14431850 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
249
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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