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CID 40076427

PubChem CID
40076427
Structure
CID 40076427_small.png
Molecular Formula
Status
Non-live
Molecular Weight
262.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40076427.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate

2.1.2 InChI

InChI=1S/C14H17NO4/c1-10-4-5-11(14(17)18)8-12(10)19-9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,18)/p-1

2.1.3 InChIKey

HSQIGGGTSLZLAX-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)[O-])OCC(=O)N2CCCC2

2.2 Molecular Formula

C14H16NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.28 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
262.10793299 g/mol
Property Name
Monoisotopic Mass
Property Value
262.10793299 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
333
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