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CID 29923168

PubChem CID
29923168
Structure
CID 29923168_small.png
Molecular Formula
Status
Non-live
Molecular Weight
143.18 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29923168.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S,5S)-5-methylpyrrolidin-1-ium-2-yl]acetate

2.1.2 InChI

InChI=1S/C7H13NO2/c1-5-2-3-6(8-5)4-7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1

2.1.3 InChIKey

KIZLMSXUEMECGH-WDSKDSINSA-N

2.1.4 SMILES

C[C@H]1CC[C@H]([NH2+]1)CC(=O)[O-]

2.2 Molecular Formula

C7H13NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
143.18 g/mol
Property Name
XLogP3-AA
Property Value
-1.4
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
1
Property Name
Exact Mass
Property Value
143.094628657 g/mol
Property Name
Monoisotopic Mass
Property Value
143.094628657 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.7 A^2
Property Name
Heavy Atom Count
Property Value
10
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
130
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