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CID 51441071

PubChem CID
51441071
Structure
CID 51441071_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.25 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51441071.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(2,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

2.1.2 InChI

InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)/p-1/t10-/m0/s1

2.1.3 InChIKey

CVINMJDGSGBHTL-JTQLQIEISA-M

2.1.4 SMILES

CC(C)(C)OC(=O)N[C@@H](C1=C(C=C(C=C1)F)F)C(=O)[O-]

2.2 Molecular Formula

C13H14F2NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.25 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
286.08908925 g/mol
Property Name
Monoisotopic Mass
Property Value
286.08908925 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
364
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