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

C11H13F3NO4SY- — CID 58610515

IUPAC(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium
SMILESCCC12C[CH-]CN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F.[Y]
InChIInChI=1S/C11H13F3NO4S.Y/c1-3-10-5-4-6-15(10)9(16)7(2)8(10)19-20(17,18)11(12,13)14;/h4H,3,5-6H2,1-2H3;/q-1;
InChIKeyDMTNWYJZNMNYBO-UHFFFAOYSA-N
MW401.20 g/mol
LogP1.72
Rot. Bonds3

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

(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium (PubChem CID 58610515) has the molecular formula C11H13F3NO4SY- and a molecular weight of 401.20 g/mol. Its IUPAC name is (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium.

Molecular Properties

Compound Name(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium
PubChem CID58610515
Molecular FormulaC11H13F3NO4SY-
Molecular Weight401.20 g/mol
Exact Mass400.96
IUPAC Name(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium
SMILESCCC12C[CH-]CN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F.[Y]
InChIInChI=1S/C11H13F3NO4S.Y/c1-3-10-5-4-6-15(10)9(16)7(2)8(10)19-20(17,18)11(12,13)14;/h4H,3,5-6H2,1-2H3;/q-1;
InChIKeyDMTNWYJZNMNYBO-UHFFFAOYSA-N
XLogP1.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium?
The IUPAC name of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium (CID 58610515) is (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium.
What is the SMILES notation for (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium?
The canonical SMILES for (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium is CCC12C[CH-]CN1C(=O)C(C)=C2OS(=O)(=O)C(F)(F)F.[Y].
What is the InChIKey of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium?
The InChIKey is DMTNWYJZNMNYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3NO4S.Y/c1-3-10-5-4-6-15(10)9(16)7(2)8(10)19-20(17,18)11(12,13)14;/h4H,3,5-6H2,1-2H3;/q-1;.
What are the key properties of (8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium?
(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-6-id-1-yl) trifluoromethanesulfonate;yttrium has a molecular weight of 401.20 g/mol, XLogP of 1.72, 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-6-id-1-yl) trifluoromethanesulfonate;yttrium is sourced from PubChem (CID 58610515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).