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CID 25240454

PubChem CID
25240454
Structure
CID 25240454_small.png
Molecular Formula
Status
Non-live
Molecular Weight
116.14 g/mol
Dates
  • Create:
    2009-05-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25240454.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-deuteriopyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2?,4-

2.1.3 InChIKey

ONIBWKKTOPOVIA-KRGXXEMVSA-N

2.1.4 SMILES

[2H]C1CCN[C@@H]1C(=O)O

2.2 Molecular Formula

C5H9NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
116.14 g/mol
Property Name
XLogP3
Property Value
-2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
116.069605276 g/mol
Property Name
Monoisotopic Mass
Property Value
116.069605276 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.3 A^2
Property Name
Heavy Atom Count
Property Value
8
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
103
Property Name
Isotope Atom Count
Property Value
1
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS