[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate

C14H14F3NO6S — CID 15341587

IUPAC[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate
SMILESCOC[C@@H]1OC(=O)N2c3ccc(OS(=O)(=O)C(F)(F)F)cc3CC[C@H]12
InChIInChI=1S/C14H14F3NO6S/c1-22-7-12-11-4-2-8-6-9(24-25(20,21)14(15,16)17)3-5-10(8)18(11)13(19)23-12/h3,5-6,11-12H,2,4,7H2,1H3/t11-,12+/m1/s1
InChIKeyXQOOPRGVEOEERH-NEPJUHHUSA-N
MW381.33 g/mol
LogP2.20
Rot. Bonds4

About [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate

[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate (PubChem CID 15341587) has the molecular formula C14H14F3NO6S and a molecular weight of 381.33 g/mol. Its IUPAC name is [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate
PubChem CID15341587
Molecular FormulaC14H14F3NO6S
Molecular Weight381.33 g/mol
Exact Mass381.05
IUPAC Name[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate
SMILESCOC[C@@H]1OC(=O)N2c3ccc(OS(=O)(=O)C(F)(F)F)cc3CC[C@H]12
InChIInChI=1S/C14H14F3NO6S/c1-22-7-12-11-4-2-8-6-9(24-25(20,21)14(15,16)17)3-5-10(8)18(11)13(19)23-12/h3,5-6,11-12H,2,4,7H2,1H3/t11-,12+/m1/s1
InChIKeyXQOOPRGVEOEERH-NEPJUHHUSA-N
XLogP2.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate (CID 15341587) is [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate is COC[C@@H]1OC(=O)N2c3ccc(OS(=O)(=O)C(F)(F)F)cc3CC[C@H]12.
What is the InChIKey of [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is XQOOPRGVEOEERH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14F3NO6S/c1-22-7-12-11-4-2-8-6-9(24-25(20,21)14(15,16)17)3-5-10(8)18(11)13(19)23-12/h3,5-6,11-12H,2,4,7H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate?
[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 381.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15341587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).