[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate

C10H11F3INO5S — CID 11212857

IUPAC[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H](I)[C@@H]1OC(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C10H11F3INO5S/c1-5(14)8-7-4-6(2-3-15(7)9(16)19-8)20-21(17,18)10(11,12)13/h2,5,7-8H,3-4H2,1H3/t5-,7+,8+/m1/s1
InChIKeyGHXSXUBLTHPEND-DTLFHODZSA-N
MW441.17 g/mol
LogP2.15
Rot. Bonds3

About [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate

[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate (PubChem CID 11212857) has the molecular formula C10H11F3INO5S and a molecular weight of 441.17 g/mol. Its IUPAC name is [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate
PubChem CID11212857
Molecular FormulaC10H11F3INO5S
Molecular Weight441.17 g/mol
Exact Mass440.94
IUPAC Name[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H](I)[C@@H]1OC(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C10H11F3INO5S/c1-5(14)8-7-4-6(2-3-15(7)9(16)19-8)20-21(17,18)10(11,12)13/h2,5,7-8H,3-4H2,1H3/t5-,7+,8+/m1/s1
InChIKeyGHXSXUBLTHPEND-DTLFHODZSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate (CID 11212857) is [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate is C[C@@H](I)[C@@H]1OC(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)C[C@@H]12.
What is the InChIKey of [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate?
The InChIKey is GHXSXUBLTHPEND-DTLFHODZSA-N. The full InChI is InChI=1S/C10H11F3INO5S/c1-5(14)8-7-4-6(2-3-15(7)9(16)19-8)20-21(17,18)10(11,12)13/h2,5,7-8H,3-4H2,1H3/t5-,7+,8+/m1/s1.
What are the key properties of [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate?
[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate has a molecular weight of 441.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11212857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).