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CID 38988477

PubChem CID
38988477
Structure
CID 38988477_small.png
Molecular Formula
Status
Non-live
Molecular Weight
172.24 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38988477.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-pyrrolidin-1-ium-1-ylbutanoate

2.1.2 InChI

InChI=1S/C9H17NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-8H2,1H3/p+1

2.1.3 InChIKey

YUWSENDKBFKEMK-UHFFFAOYSA-O

2.1.4 SMILES

COC(=O)CCC[NH+]1CCCC1

2.2 Molecular Formula

C9H18NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
172.24 g/mol
Property Name
XLogP3-AA
Property Value
0.9
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
5
Property Name
Exact Mass
Property Value
172.133753817 g/mol
Property Name
Monoisotopic Mass
Property Value
172.133753817 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.7 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
141
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
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