ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

C8H16I2N2O3 — CID 163787958

IUPACethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCCOCOC(=O)C(I(C)C)C12NI1N2
InChIInChI=1S/C8H16I2N2O3/c1-4-14-5-15-7(13)6(9(2)3)8-10(11-8)12-8/h6,11-12H,4-5H2,1-3H3
InChIKeyMUEPXCZNNIKCDG-UHFFFAOYSA-N
MW442.04 g/mol
LogP0.85
Rot. Bonds6

About ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 163787958) has the molecular formula C8H16I2N2O3 and a molecular weight of 442.04 g/mol. Its IUPAC name is ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

Compound Nameethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
PubChem CID163787958
Molecular FormulaC8H16I2N2O3
Molecular Weight442.04 g/mol
Exact Mass441.93
IUPAC Nameethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCCOCOC(=O)C(I(C)C)C12NI1N2
InChIInChI=1S/C8H16I2N2O3/c1-4-14-5-15-7(13)6(9(2)3)8-10(11-8)12-8/h6,11-12H,4-5H2,1-3H3
InChIKeyMUEPXCZNNIKCDG-UHFFFAOYSA-N
XLogP0.85
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.04
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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ethoxymethyl heptanoate
CID 87360717
dilithium;ethoxyethane;carbonate
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ethoxycarbonyloxymethoxymethyl ethyl carbonate
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CID 167622860

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The IUPAC name of ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 163787958) is ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.
What is the SMILES notation for ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The canonical SMILES for ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is CCOCOC(=O)C(I(C)C)C12NI1N2.
What is the InChIKey of ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The InChIKey is MUEPXCZNNIKCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16I2N2O3/c1-4-14-5-15-7(13)6(9(2)3)8-10(11-8)12-8/h6,11-12H,4-5H2,1-3H3.
What are the key properties of ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 442.04 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 163787958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).