1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid

C20H25F3N2O6 — CID 127022463

IUPAC1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(C(=O)Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4.C2HF3O2/c1-19(2)9-18-10-20(7-14(18)8-22-11-18)17(21)6-13-3-4-15-16(5-13)24-12-23-15;3-2(4,5)1(6)7/h3-5,14H,6-12H2,1-2H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyGMNJNAWQSSHQMH-CQZNTPMBSA-N
MW446.42 g/mol
LogP1.63
Rot. Bonds4

About 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022463) has the molecular formula C20H25F3N2O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID127022463
Molecular FormulaC20H25F3N2O6
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(C(=O)Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4.C2HF3O2/c1-19(2)9-18-10-20(7-14(18)8-22-11-18)17(21)6-13-3-4-15-16(5-13)24-12-23-15;3-2(4,5)1(6)7/h3-5,14H,6-12H2,1-2H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyGMNJNAWQSSHQMH-CQZNTPMBSA-N
XLogP1.63
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022214
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022213
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155846003
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 72880715
1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97422339
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid
CID 166599777
(3aS,6aR)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217857
(3aS,6aS)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217855
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 162637297

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid (CID 127022463) is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid is CN(C)C[C@]12COC[C@H]1CN(C(=O)Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GMNJNAWQSSHQMH-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H24N2O4.C2HF3O2/c1-19(2)9-18-10-20(7-14(18)8-22-11-18)17(21)6-13-3-4-15-16(5-13)24-12-23-15;3-2(4,5)1(6)7/h3-5,14H,6-12H2,1-2H3;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).