1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid

C18H23F3N2O5 — CID 155833093

IUPAC1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCOC[C@]12COC[C@H]1CN(C(=O)Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c1-2-20-11-16-10-18(8-13(16)9-21-12-16)15(19)7-14-5-3-4-6-17-14;3-2(4,5)1(6)7/h3-6,13H,2,7-12H2,1H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyNJEQXMFUJXLYKA-OALZAMAHSA-N
MW404.39 g/mol
LogP1.77
Rot. Bonds5

About 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid

1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833093) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155833093
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCOC[C@]12COC[C@H]1CN(C(=O)Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c1-2-20-11-16-10-18(8-13(16)9-21-12-16)15(19)7-14-5-3-4-6-17-14;3-2(4,5)1(6)7/h3-6,13H,2,7-12H2,1H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyNJEQXMFUJXLYKA-OALZAMAHSA-N
XLogP1.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831344
(3aR,6aR)-5-ethylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831838
2-[[(3aR,6aR)-5-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696450
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155825353
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone
CID 97423207
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(furan-2-yl)ethanone
CID 97421256
(3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155853736
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
(3aS,6aR)-3a-(ethoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830258
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831595
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421226
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155833093) is 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid is CCOC[C@]12COC[C@H]1CN(C(=O)Cc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NJEQXMFUJXLYKA-OALZAMAHSA-N. The full InChI is InChI=1S/C16H22N2O3.C2HF3O2/c1-2-20-11-16-10-18(8-13(16)9-21-12-16)15(19)7-14-5-3-4-6-17-14;3-2(4,5)1(6)7/h3-6,13H,2,7-12H2,1H3;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).