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CID 22252890

PubChem CID
22252890
Structure
CID 22252890_small.png
Molecular Formula
Status
Non-live
Molecular Weight
342.17 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22252890.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C5H9NO2.2C2HF3O2/c7-5(8)4-2-1-3-6-4;2*3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);2*(H,6,7)/p-1

2.1.3 InChIKey

ZHKQFVMHDUWUTD-UHFFFAOYSA-M

2.1.4 SMILES

C1CC(NC1)C(=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

2.2 Molecular Formula

C9H10F6NO6-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
342.17 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
342.04123101 g/mol
Property Name
Monoisotopic Mass
Property Value
342.04123101 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
181
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS