(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate

C12H16F3NO5S — CID 54035957

IUPAC(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
SMILESCCC1CC(CC)c2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O
InChIInChI=1S/C12H16F3NO5S/c1-3-6-5-7(4-2)9-8(6)10(17)16(11(9)18)21-22(19,20)12(13,14)15/h6-7,17-18H,3-5H2,1-2H3
InChIKeyLIYJGNBMFUNJJE-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.57
Rot. Bonds4

About (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate

(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate (PubChem CID 54035957) has the molecular formula C12H16F3NO5S and a molecular weight of 343.32 g/mol. Its IUPAC name is (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
PubChem CID54035957
Molecular FormulaC12H16F3NO5S
Molecular Weight343.32 g/mol
Exact Mass343.07
IUPAC Name(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
SMILESCCC1CC(CC)c2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O
InChIInChI=1S/C12H16F3NO5S/c1-3-6-5-7(4-2)9-8(6)10(17)16(11(9)18)21-22(19,20)12(13,14)15/h6-7,17-18H,3-5H2,1-2H3
InChIKeyLIYJGNBMFUNJJE-UHFFFAOYSA-N
XLogP2.57
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate (CID 54035957) is (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate is CCC1CC(CC)c2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O.
What is the InChIKey of (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate?
The InChIKey is LIYJGNBMFUNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO5S/c1-3-6-5-7(4-2)9-8(6)10(17)16(11(9)18)21-22(19,20)12(13,14)15/h6-7,17-18H,3-5H2,1-2H3.
What are the key properties of (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate?
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate has a molecular weight of 343.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54035957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).