diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate

C14H21NO5 — CID 146163704

IUPACdiethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC/C(=N\O)C1C2
InChIInChI=1S/C14H21NO5/c1-3-19-12(16)14(13(17)20-4-2)8-9-5-6-11(15-18)10(14)7-9/h9-10,18H,3-8H2,1-2H3/b15-11+
InChIKeySEIMOIYKEJNOIT-RVDMUPIBSA-N
MW283.32 g/mol
LogP1.75
Rot. Bonds4

About diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate

diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate (PubChem CID 146163704) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate
PubChem CID146163704
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namediethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC/C(=N\O)C1C2
InChIInChI=1S/C14H21NO5/c1-3-19-12(16)14(13(17)20-4-2)8-9-5-6-11(15-18)10(14)7-9/h9-10,18H,3-8H2,1-2H3/b15-11+
InChIKeySEIMOIYKEJNOIT-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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate?
The IUPAC name of diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate (CID 146163704) is diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate.
What is the SMILES notation for diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate?
The canonical SMILES for diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CC/C(=N\O)C1C2.
What is the InChIKey of diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate?
The InChIKey is SEIMOIYKEJNOIT-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-19-12(16)14(13(17)20-4-2)8-9-5-6-11(15-18)10(14)7-9/h9-10,18H,3-8H2,1-2H3/b15-11+.
What are the key properties of diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate?
diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-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 (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate is sourced from PubChem (CID 146163704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).