(1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate

C18H24I2N2O6 — CID 147906300

About (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 147906300) has the molecular formula C18H24I2N2O6 and a molecular weight of 618.21 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 147906300
• Molecular Formula: C18H24I2N2O6
• Molecular Weight: 618.21 g/mol
• Exact Mass: 617.97
• IUPAC Name: (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC1CC2C(OC(=O)C(I)C34NI3N4)OC(=O)C1C2C(=O)OC1(C)CCCC1
• InChI: InChI=1S/C18H24I2N2O6/c1-8-7-9-11(14(24)28-17(2)5-3-4-6-17)10(8)13(23)26-16(9)27-15(25)12(19)18-20(21-18)22-18/h8-12,16,21-22H,3-7H2,1-2H3
• InChIKey: IFGJDLAFNCDBLR-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 122.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.21
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate (CID 147906300) is (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate is CC1CC2C(OC(=O)C(I)C34NI3N4)OC(=O)C1C2C(=O)OC1(C)CCCC1.

What is the InChIKey of (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IFGJDLAFNCDBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I2N2O6/c1-8-7-9-11(14(24)28-17(2)5-3-4-6-17)10(8)13(23)26-16(9)27-15(25)12(19)18-20(21-18)22-18/h8-12,16,21-22H,3-7H2,1-2H3.

What are the key properties of (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate?

(1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 618.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 147906300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).