An official website of the United States government

CID 42576562

PubChem CID
42576562
Structure
CID 42576562_small.png
Molecular Formula
Status
Non-live
Molecular Weight
225.33 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42576562.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2R)-2-cyclohexylpyrrolidin-1-ium-1-yl]propanoate

2.1.2 InChI

InChI=1S/C13H23NO2/c15-13(16)8-10-14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)/t12-/m1/s1

2.1.3 InChIKey

CTWXGRFRBITCLO-GFCCVEGCSA-N

2.1.4 SMILES

C1CCC(CC1)[C@H]2CCC[NH+]2CCC(=O)[O-]

2.2 Molecular Formula

C13H23NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
225.33 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
225.172878976 g/mol
Property Name
Monoisotopic Mass
Property Value
225.172878976 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.6 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
231
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