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CID 51421831

PubChem CID
51421831
Structure
CID 51421831_small.png
Molecular Formula
Status
Non-live
Molecular Weight
364.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51421831.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate

2.1.2 InChI

InChI=1S/C22H23NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,23,26)(H,24,25)/p-1/t14-,15-/m1/s1

2.1.3 InChIKey

JSVAQZVOHKGTJY-HUUCEWRRSA-M

2.1.4 SMILES

C1C[C@H](C[C@@H](C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)[O-]

2.2 Molecular Formula

C22H22NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.4 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
364.15488318 g/mol
Property Name
Monoisotopic Mass
Property Value
364.15488318 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
523
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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