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

C9H12I2N2O4 — CID 152945948

IUPAC(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCC1(OC(=O)C(I)C23NI2N3)CCOC(=O)C1
InChIInChI=1S/C9H12I2N2O4/c1-8(2-3-16-5(14)4-8)17-7(15)6(10)9-11(12-9)13-9/h6,12-13H,2-4H2,1H3
InChIKeyUNTCYQLLPDJUFG-UHFFFAOYSA-N
MW466.01 g/mol
LogP0.63
Rot. Bonds3

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

(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 152945948) has the molecular formula C9H12I2N2O4 and a molecular weight of 466.01 g/mol. Its IUPAC name is (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
PubChem CID152945948
Molecular FormulaC9H12I2N2O4
Molecular Weight466.01 g/mol
Exact Mass465.89
IUPAC Name(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCC1(OC(=O)C(I)C23NI2N3)CCOC(=O)C1
InChIInChI=1S/C9H12I2N2O4/c1-8(2-3-16-5(14)4-8)17-7(15)6(10)9-11(12-9)13-9/h6,12-13H,2-4H2,1H3
InChIKeyUNTCYQLLPDJUFG-UHFFFAOYSA-N
XLogP0.63
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate
CID 70860468
(4-methyl-2-oxooxan-4-yl) formate
CID 54294385
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
(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
5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675708
(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
(4-ethyl-2-oxooxan-4-yl) acetate
CID 89198151
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
CID 59049045
(4-ethenyl-2-oxooxan-4-yl) 2-methylprop-2-enoate
CID 164986824
(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
CID 129121603

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The IUPAC name of (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 152945948) is (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.
What is the SMILES notation for (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The canonical SMILES for (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is CC1(OC(=O)C(I)C23NI2N3)CCOC(=O)C1.
What is the InChIKey of (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The InChIKey is UNTCYQLLPDJUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12I2N2O4/c1-8(2-3-16-5(14)4-8)17-7(15)6(10)9-11(12-9)13-9/h6,12-13H,2-4H2,1H3.
What are the key properties of (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 466.01 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 152945948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).