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

C11H12F3NO6S — CID 90999343

IUPAC[1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate
SMILESCC1OC1C1CCc2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O
InChIInChI=1S/C11H12F3NO6S/c1-4-8(20-4)5-2-3-6-7(5)10(17)15(9(6)16)21-22(18,19)11(12,13)14/h4-5,8,16-17H,2-3H2,1H3
InChIKeyFDJGOWRGPLHOGV-UHFFFAOYSA-N
MW343.28 g/mol
LogP0.99
Rot. Bonds3

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

[1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate (PubChem CID 90999343) has the molecular formula C11H12F3NO6S and a molecular weight of 343.28 g/mol. Its IUPAC name is [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate
PubChem CID90999343
Molecular FormulaC11H12F3NO6S
Molecular Weight343.28 g/mol
Exact Mass343.03
IUPAC Name[1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate
SMILESCC1OC1C1CCc2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O
InChIInChI=1S/C11H12F3NO6S/c1-4-8(20-4)5-2-3-6-7(5)10(17)15(9(6)16)21-22(18,19)11(12,13)14/h4-5,8,16-17H,2-3H2,1H3
InChIKeyFDJGOWRGPLHOGV-UHFFFAOYSA-N
XLogP0.99
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate (CID 90999343) is [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate is CC1OC1C1CCc2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O.
What is the InChIKey of [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate?
The InChIKey is FDJGOWRGPLHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO6S/c1-4-8(20-4)5-2-3-6-7(5)10(17)15(9(6)16)21-22(18,19)11(12,13)14/h4-5,8,16-17H,2-3H2,1H3.
What are the key properties of [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate?
[1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate has a molecular weight of 343.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-4-(3-methyloxiran-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90999343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).