[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate

C11H14F3NO4S — CID 58610503

IUPAC[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate
SMILESCC[C@@]12CCCN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S/c1-3-10-5-4-6-15(10)9(16)7(2)8(10)19-20(17,18)11(12,13)14/h3-6H2,1-2H3/t10-/m0/s1
InChIKeyOCAIBJIWKFADLC-JTQLQIEISA-N
MW313.30 g/mol
LogP1.91
Rot. Bonds3

About [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate

[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate (PubChem CID 58610503) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate
PubChem CID58610503
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate
SMILESCC[C@@]12CCCN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S/c1-3-10-5-4-6-15(10)9(16)7(2)8(10)19-20(17,18)11(12,13)14/h3-6H2,1-2H3/t10-/m0/s1
InChIKeyOCAIBJIWKFADLC-JTQLQIEISA-N
XLogP1.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate (CID 58610503) is [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate is CC[C@@]12CCCN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?
The InChIKey is OCAIBJIWKFADLC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-3-10-5-4-6-15(10)9(16)7(2)8(10)19-20(17,18)11(12,13)14/h3-6H2,1-2H3/t10-/m0/s1.
What are the key properties of [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?
[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate has a molecular weight of 313.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58610503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).