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CID 52361281

PubChem CID
52361281
Structure
CID 52361281_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.25 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361281.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-acetamido-N-(4-bromo-2-methylphenyl)-2-cyclopentylacetamide

2.1.2 InChI

InChI=1S/C16H21BrN2O2/c1-10-9-13(17)7-8-14(10)19-16(21)15(18-11(2)20)12-5-3-4-6-12/h7-9,12,15H,3-6H2,1-2H3,(H,18,20)(H,19,21)/t15-/m0/s1

2.1.3 InChIKey

JSGHWWKUJMWBPA-HNNXBMFYSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)Br)NC(=O)[C@H](C2CCCC2)NC(=O)C

2.2 Molecular Formula

C16H21BrN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.25 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
352.07864 g/mol
Property Name
Monoisotopic Mass
Property Value
352.07864 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
382
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