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

C11H14F3NO4S — CID 58610516

IUPAC(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate
SMILESCCC12CCCN1C(=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
InChIKeyOCAIBJIWKFADLC-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.91
Rot. Bonds3

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

(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate (PubChem CID 58610516) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate
PubChem CID58610516
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate
SMILESCCC12CCCN1C(=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
InChIKeyOCAIBJIWKFADLC-UHFFFAOYSA-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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Related Compounds

[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl] trifluoromethanesulfonate;yttrium
CID 58610502
(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium
CID 58610515
[(8S)-8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate
CID 58610503

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate?
The IUPAC name of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate (CID 58610516) is (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate is CCC12CCCN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate?
The InChIKey is OCAIBJIWKFADLC-UHFFFAOYSA-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.
What are the key properties of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate?
(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 (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58610516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).