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

C20H27F3N2O4 — CID 127022291

IUPAC1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CC(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-14-6-4-5-7-15(14)8-17(21)20-9-16-10-22-13-18(16,12-20)11-19(2)3;3-2(4,5)1(6)7/h4-7,16H,8-13H2,1-3H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyUNQXKDJJWVJAND-CLRXKPRGSA-N
MW416.44 g/mol
LogP2.21
Rot. Bonds4

About 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(2-methylphenyl)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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022291) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 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-(2-methylphenyl)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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID127022291
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CC(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-14-6-4-5-7-15(14)8-17(21)20-9-16-10-22-13-18(16,12-20)11-19(2)3;3-2(4,5)1(6)7/h4-7,16H,8-13H2,1-3H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyUNQXKDJJWVJAND-CLRXKPRGSA-N
XLogP2.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-methylphenyl)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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 127022291) is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid is Cc1ccccc1CC(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1.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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UNQXKDJJWVJAND-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-14-6-4-5-7-15(14)8-17(21)20-9-16-10-22-13-18(16,12-20)11-19(2)3;3-2(4,5)1(6)7/h4-7,16H,8-13H2,1-3H3;(H,6,7)/t16-,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-(2-methylphenyl)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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).