(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

IUPAC(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
SMILESCC1CC2C(OC(=O)C(I)C34NI3N4)OC(=O)C1C2C(=O)OC1(C)CCCC1
InChIInChI=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
InChIKeyIFGJDLAFNCDBLR-UHFFFAOYSA-N
MW618.21 g/mol
LogP2.18
Rot. Bonds5

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 CID147906300
Molecular FormulaC18H24I2N2O6
Molecular Weight618.21 g/mol
Exact Mass617.97
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
SMILESCC1CC2C(OC(=O)C(I)C34NI3N4)OC(=O)C1C2C(=O)OC1(C)CCCC1
InChIInChI=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
InChIKeyIFGJDLAFNCDBLR-UHFFFAOYSA-N
XLogP2.18
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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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).