(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

C15H20F3N3O6S — CID 155839139

IUPAC(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O4S.C2HF3O2/c1-3-4-20-12-5-16(11-8-19-7-10(11)12)21(17,18)13-6-15(2)9-14-13;3-2(4,5)1(6)7/h3,6,9-12H,1,4-5,7-8H2,2H3;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyRPMXSLBVGPMVBH-XNGOQOFYSA-N
MW427.40 g/mol
LogP0.64
Rot. Bonds5

About (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155839139) has the molecular formula C15H20F3N3O6S and a molecular weight of 427.40 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155839139
Molecular FormulaC15H20F3N3O6S
Molecular Weight427.40 g/mol
Exact Mass427.10
IUPAC Name(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O4S.C2HF3O2/c1-3-4-20-12-5-16(11-8-19-7-10(11)12)21(17,18)13-6-15(2)9-14-13;3-2(4,5)1(6)7/h3,6,9-12H,1,4-5,7-8H2,2H3;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyRPMXSLBVGPMVBH-XNGOQOFYSA-N
XLogP0.64
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155839139) is (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is RPMXSLBVGPMVBH-XNGOQOFYSA-N. The full InChI is InChI=1S/C13H19N3O4S.C2HF3O2/c1-3-4-20-12-5-16(11-8-19-7-10(11)12)21(17,18)13-6-15(2)9-14-13;3-2(4,5)1(6)7/h3,6,9-12H,1,4-5,7-8H2,2H3;(H,6,7)/t10-,11+,12-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 427.40 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).