[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

C13H17F3I2N2O3 — CID 162612635

IUPAC[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
SMILESCC(I)(C(=O)OCC1CC2CC1C(O)(C(F)(F)F)C2)C12NI1N2
InChIInChI=1S/C13H17F3I2N2O3/c1-10(17,13-18(19-13)20-13)9(21)23-5-7-2-6-3-8(7)11(22,4-6)12(14,15)16/h6-8,19-20,22H,2-5H2,1H3
InChIKeyIUPMJIJRJBTMKD-UHFFFAOYSA-N
MW560.09 g/mol
LogP2.26
Rot. Bonds4

About [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

[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 (PubChem CID 162612635) has the molecular formula C13H17F3I2N2O3 and a molecular weight of 560.09 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162612635
Molecular FormulaC13H17F3I2N2O3
Molecular Weight560.09 g/mol
Exact Mass559.93
IUPAC Name[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
SMILESCC(I)(C(=O)OCC1CC2CC1C(O)(C(F)(F)F)C2)C12NI1N2
InChIInChI=1S/C13H17F3I2N2O3/c1-10(17,13-18(19-13)20-13)9(21)23-5-7-2-6-3-8(7)11(22,4-6)12(14,15)16/h6-8,19-20,22H,2-5H2,1H3
InChIKeyIUPMJIJRJBTMKD-UHFFFAOYSA-N
XLogP2.26
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(I)(C(=O)OCC1CC2CC1C(O)(C(F)(F)F)C2)C12NI1N2.
What is the InChIKey of [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?
The InChIKey is IUPMJIJRJBTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3I2N2O3/c1-10(17,13-18(19-13)20-13)9(21)23-5-7-2-6-3-8(7)11(22,4-6)12(14,15)16/h6-8,19-20,22H,2-5H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 560.09 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162612635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).