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CID 51730413

PubChem CID
51730413
Structure
CID 51730413_small.png
Molecular Formula
Status
Non-live
Molecular Weight
298.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51730413.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

2.1.2 InChI

InChI=1S/C19H26N2O/c22-19(13-16-12-14-7-8-15(16)11-14)20-17-5-1-2-6-18(17)21-9-3-4-10-21/h1-2,5-6,14-16H,3-4,7-13H2,(H,20,22)/t14-,15+,16+/m1/s1

2.1.3 InChIKey

KQYDDUPLBLHMRR-PMPSAXMXSA-N

2.1.4 SMILES

C1CCN(C1)C2=CC=CC=C2NC(=O)C[C@@H]3C[C@@H]4CC[C@H]3C4

2.2 Molecular Formula

C19H26N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.4 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
4
Property Name
Exact Mass
Property Value
298.204513457 g/mol
Property Name
Monoisotopic Mass
Property Value
298.204513457 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.3 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
404
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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