[2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate

C19H17F3N2O6S — CID 18182279

IUPAC[2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=C1N(c2ccc(OS(=O)(=O)C(F)(F)F)c(Cc3ccccc3)n2)CCC12OCCO2
InChIInChI=1S/C19H17F3N2O6S/c20-19(21,22)31(26,27)30-15-6-7-16(23-14(15)12-13-4-2-1-3-5-13)24-9-8-18(17(24)25)28-10-11-29-18/h1-7H,8-12H2
InChIKeyOVDIFMPRIHBDFN-UHFFFAOYSA-N
MW458.41 g/mol
LogP2.38
Rot. Bonds5

About [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate

[2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 18182279) has the molecular formula C19H17F3N2O6S and a molecular weight of 458.41 g/mol. Its IUPAC name is [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate
PubChem CID18182279
Molecular FormulaC19H17F3N2O6S
Molecular Weight458.41 g/mol
Exact Mass458.08
IUPAC Name[2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=C1N(c2ccc(OS(=O)(=O)C(F)(F)F)c(Cc3ccccc3)n2)CCC12OCCO2
InChIInChI=1S/C19H17F3N2O6S/c20-19(21,22)31(26,27)30-15-6-7-16(23-14(15)12-13-4-2-1-3-5-13)24-9-8-18(17(24)25)28-10-11-29-18/h1-7H,8-12H2
InChIKeyOVDIFMPRIHBDFN-UHFFFAOYSA-N
XLogP2.38
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate (CID 18182279) is [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate is O=C1N(c2ccc(OS(=O)(=O)C(F)(F)F)c(Cc3ccccc3)n2)CCC12OCCO2.
What is the InChIKey of [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is OVDIFMPRIHBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O6S/c20-19(21,22)31(26,27)30-15-6-7-16(23-14(15)12-13-4-2-1-3-5-13)24-9-8-18(17(24)25)28-10-11-29-18/h1-7H,8-12H2.
What are the key properties of [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate?
[2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 458.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-6-(6-oxo-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 18182279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).