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1-Aza-bicyclo[2.2.1]heptan-3-one O-tert-butyl-oxime

PubChem CID
10081053
Structure
1-Aza-bicyclo[2.2.1]heptan-3-one O-tert-butyl-oxime_small.png
1-Aza-bicyclo[2.2.1]heptan-3-one O-tert-butyl-oxime_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL166593
  • BDBM50280574
  • 1-Aza-bicyclo[2.2.1]heptan-3-one O-tert-butyl-oxime
Molecular Weight
182.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Aza-bicyclo[2.2.1]heptan-3-one O-tert-butyl-oxime.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-N-[(2-methylpropan-2-yl)oxy]-1-azabicyclo[2.2.1]heptan-3-imine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H18N2O/c1-10(2,3)13-11-9-7-12-5-4-8(9)6-12/h8H,4-7H2,1-3H3/b11-9+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

FYDIZBUKDQGSSD-PKNBQFBNSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C)(C)O/N=C/1\CN2CCC1C2
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C10H18N2O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
182.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
182.141913202 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
182.141913202 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
24.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
230
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
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