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

C17H23I2N2O6+ — CID 163674483

IUPACtert-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
SMILESCC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(I)C12NI1[NH2+]2
InChIInChI=1S/C17H22I2N2O6/c1-15(2,3)27-13(23)9-7-5-6-8(9)12(22)25-10(6)11(7)26-14(24)16(4,18)17-19(20-17)21-17/h6-11,20-21H,5H2,1-4H3/p+1
InChIKeyJFLOEHYIECJQGU-UHFFFAOYSA-O
MW605.19 g/mol
LogP0.41
Rot. Bonds4

About 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

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 (PubChem CID 163674483) has the molecular formula C17H23I2N2O6+ and a molecular weight of 605.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163674483
Molecular FormulaC17H23I2N2O6+
Molecular Weight605.19 g/mol
Exact Mass604.96
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(I)C12NI1[NH2+]2
InChIInChI=1S/C17H22I2N2O6/c1-15(2,3)27-13(23)9-7-5-6-8(9)12(22)25-10(6)11(7)26-14(24)16(4,18)17-19(20-17)21-17/h6-11,20-21H,5H2,1-4H3/p+1
InChIKeyJFLOEHYIECJQGU-UHFFFAOYSA-O
XLogP0.41
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 149113185
CID 149113185
4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
CID 164747576
CID 149212709
CID 149212709
(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
tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67000727
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703
CID 146891305
CID 146891305
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91802045
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 123980689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(I)C12NI1[NH2+]2.
What is the InChIKey of 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?
The InChIKey is JFLOEHYIECJQGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22I2N2O6/c1-15(2,3)27-13(23)9-7-5-6-8(9)12(22)25-10(6)11(7)26-14(24)16(4,18)17-19(20-17)21-17/h6-11,20-21H,5H2,1-4H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 605.19 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163674483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).