(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

C13H20I2N2O3 — CID 154559870

About (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 154559870) has the molecular formula C13H20I2N2O3 and a molecular weight of 506.12 g/mol. Its IUPAC name is (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

• Compound Name: (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
• PubChem CID: 154559870
• Molecular Formula: C13H20I2N2O3
• Molecular Weight: 506.12 g/mol
• Exact Mass: 505.96
• IUPAC Name: (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
• SMILES: CC1CC2(CCCCC2)C(OC(=O)C(I)C23NI2N3)O1
• InChI: InChI=1S/C13H20I2N2O3/c1-8-7-12(5-3-2-4-6-12)11(19-8)20-10(18)9(14)13-15(16-13)17-13/h8-9,11,16-17H,2-7H2,1H3
• InChIKey: ABEZZEKLIDJQSJ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 79.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.12
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?

The IUPAC name of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 154559870) is (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

What is the SMILES notation for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?

The canonical SMILES for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is CC1CC2(CCCCC2)C(OC(=O)C(I)C23NI2N3)O1.

What is the InChIKey of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?

The InChIKey is ABEZZEKLIDJQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20I2N2O3/c1-8-7-12(5-3-2-4-6-12)11(19-8)20-10(18)9(14)13-15(16-13)17-13/h8-9,11,16-17H,2-7H2,1H3.

What are the key properties of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 506.12 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 154559870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).