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

C15H19F3N2O4S — CID 155828200

IUPAC(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2O2S.C2HF3O2/c1-2-4-17-12-6-15(7-13-14-3-5-18-13)11-9-16-8-10(11)12;3-2(4,5)1(6)7/h2-3,5,10-12H,1,4,6-9H2;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyAJSWMZDHRJAQKC-XNGOQOFYSA-N
MW380.39 g/mol
LogP2.18
Rot. Bonds5

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

(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155828200) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155828200
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2O2S.C2HF3O2/c1-2-4-17-12-6-15(7-13-14-3-5-18-13)11-9-16-8-10(11)12;3-2(4,5)1(6)7/h2-3,5,10-12H,1,4,6-9H2;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyAJSWMZDHRJAQKC-XNGOQOFYSA-N
XLogP2.18
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155828200) is (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-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)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is AJSWMZDHRJAQKC-XNGOQOFYSA-N. The full InChI is InChI=1S/C13H18N2O2S.C2HF3O2/c1-2-4-17-12-6-15(7-13-14-3-5-18-13)11-9-16-8-10(11)12;3-2(4,5)1(6)7/h2-3,5,10-12H,1,4,6-9H2;(H,6,7)/t10-,11+,12-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 380.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).