diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate

C14H21NO5 — CID 146163281

IUPACdiethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCC1/C(=N/O)C2
InChIInChI=1S/C14H21NO5/c1-3-19-12(16)14(13(17)20-4-2)8-9-5-6-10(14)11(7-9)15-18/h9-10,18H,3-8H2,1-2H3/b15-11+
InChIKeyMWNJMCZOFYSDTL-RVDMUPIBSA-N
MW283.32 g/mol
LogP1.75
Rot. Bonds4

About diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate

diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate (PubChem CID 146163281) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate
PubChem CID146163281
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namediethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCC1/C(=N/O)C2
InChIInChI=1S/C14H21NO5/c1-3-19-12(16)14(13(17)20-4-2)8-9-5-6-10(14)11(7-9)15-18/h9-10,18H,3-8H2,1-2H3/b15-11+
InChIKeyMWNJMCZOFYSDTL-RVDMUPIBSA-N
XLogP1.75
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 4-(hydroxyimino)cyclohexane-1,1-dicarboxylate
CID 2802957
Ethyl [2-(hydroxyimino)tricyclo[3.3.1.13,7]dec-1-yl]acetate
CID 129838954
diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate
CID 146163706
diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate
CID 146163982
diethyl 2-ethyl-2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
CID 146163984
ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 11207177
ethyl 2-[(1R,2Z,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 12084709
ethyl 2-[(1R,2Z,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 12084710
ethyl 2-[(1S,2Z,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 12967217
ethyl 2-[(2E)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 21343762
ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 54304039
methyl 3-(1-adamantylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226253

Frequently Asked Questions

What is the IUPAC name of diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate?
The IUPAC name of diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate (CID 146163281) is diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate?
The canonical SMILES for diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CCC1/C(=N/O)C2.
What is the InChIKey of diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate?
The InChIKey is MWNJMCZOFYSDTL-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-19-12(16)14(13(17)20-4-2)8-9-5-6-10(14)11(7-9)15-18/h9-10,18H,3-8H2,1-2H3/b15-11+.
What are the key properties of diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate?
diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate is sourced from PubChem (CID 146163281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).