(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate

C13H16I2N2O4 — CID 163572590

IUPAC(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
SMILESCC1C2C(=O)OC3(OC(=O)C(C)(I)C45NI4N5)CC2CC13
InChIInChI=1S/C13H16I2N2O4/c1-5-7-3-6-4-12(7,20-9(18)8(5)6)21-10(19)11(2,14)13-15(16-13)17-13/h5-8,16-17H,3-4H2,1-2H3
InChIKeyGARMAOIPNVBINP-UHFFFAOYSA-N
MW518.09 g/mol
LogP1.47
Rot. Bonds3

About (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate

(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate (PubChem CID 163572590) has the molecular formula C13H16I2N2O4 and a molecular weight of 518.09 g/mol. Its IUPAC name is (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate.

Molecular Properties

Compound Name(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
PubChem CID163572590
Molecular FormulaC13H16I2N2O4
Molecular Weight518.09 g/mol
Exact Mass517.92
IUPAC Name(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
SMILESCC1C2C(=O)OC3(OC(=O)C(C)(I)C45NI4N5)CC2CC13
InChIInChI=1S/C13H16I2N2O4/c1-5-7-3-6-4-12(7,20-9(18)8(5)6)21-10(19)11(2,14)13-15(16-13)17-13/h5-8,16-17H,3-4H2,1-2H3
InChIKeyGARMAOIPNVBINP-UHFFFAOYSA-N
XLogP1.47
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.09
LogP ≤ 51.47
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

(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 152968008
[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 162612635
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 147336023
methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 174259962
(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98514125
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163674483
CID 149113185
CID 149113185
(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
CID 129070822
(4,8-dimethyl-2-oxo-3-oxabicyclo[4.3.1]decan-8-yl) 2-amino-2-methylbutanoate
CID 134267800
(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167694508
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049883

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate?
The IUPAC name of (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate (CID 163572590) is (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate.
What is the SMILES notation for (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate?
The canonical SMILES for (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate is CC1C2C(=O)OC3(OC(=O)C(C)(I)C45NI4N5)CC2CC13.
What is the InChIKey of (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate?
The InChIKey is GARMAOIPNVBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2N2O4/c1-5-7-3-6-4-12(7,20-9(18)8(5)6)21-10(19)11(2,14)13-15(16-13)17-13/h5-8,16-17H,3-4H2,1-2H3.
What are the key properties of (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate?
(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate has a molecular weight of 518.09 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate is sourced from PubChem (CID 163572590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).