An official website of the United States government

CID 40516920

PubChem CID
40516920
Structure
CID 40516920_small.png
Molecular Formula
Status
Non-live
Molecular Weight
236.22 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40516920.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

2.1.2 InChI

InChI=1S/C12H12FNO3/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15/h1-4,10H,5-7H2,(H,16,17)/p-1/t10-/m1/s1

2.1.3 InChIKey

HVGUBDIPIWRNTI-SNVBAGLBSA-M

2.1.4 SMILES

C1CC(=O)N([C@H]1C(=O)[O-])CC2=CC=C(C=C2)F

2.2 Molecular Formula

C12H11FNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.22 g/mol
Property Name
XLogP3-AA
Property Value
1.7
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
2
Property Name
Exact Mass
Property Value
236.07229637 g/mol
Property Name
Monoisotopic Mass
Property Value
236.07229637 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
307
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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