1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C20H21F3N2O5S — CID 155823417

IUPAC1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c21-18(7-13-4-6-24-12-13)20-8-17(15-10-22-11-16(15)20)23-9-14-3-1-2-5-19-14;3-2(4,5)1(6)7/h1-6,12,15-17H,7-11H2;(H,6,7)/t15-,16+,17-;/m0./s1
InChIKeyKTCGOLGYIHZPKR-VNMUXGFYSA-N
MW458.46 g/mol
LogP2.76
Rot. Bonds5

About 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823417) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155823417
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c21-18(7-13-4-6-24-12-13)20-8-17(15-10-22-11-16(15)20)23-9-14-3-1-2-5-19-14;3-2(4,5)1(6)7/h1-6,12,15-17H,7-11H2;(H,6,7)/t15-,16+,17-;/m0./s1
InChIKeyKTCGOLGYIHZPKR-VNMUXGFYSA-N
XLogP2.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 155823417) is 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KTCGOLGYIHZPKR-VNMUXGFYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C2HF3O2/c21-18(7-13-4-6-24-12-13)20-8-17(15-10-22-11-16(15)20)23-9-14-3-1-2-5-19-14;3-2(4,5)1(6)7/h1-6,12,15-17H,7-11H2;(H,6,7)/t15-,16+,17-;/m0./s1.
What are the key properties of 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).