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CID 8063083

PubChem CID
8063083
Structure
CID 8063083_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.35 g/mol
Dates
  • Create:
    2006-07-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 8063083.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C16H23NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h6-7,10-14H,1-5,8-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13+,14-/m1/s1

2.1.3 InChIKey

XUCHOVFTLZVJMH-ZOBORPQBSA-M

2.1.4 SMILES

C1CCC(CC1)CNC(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C(=O)[O-])C=C3

2.2 Molecular Formula

C16H22NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.35 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
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
276.15996856 g/mol
Property Name
Monoisotopic Mass
Property Value
276.15996856 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
420
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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