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

C20H27F3N2O4 — CID 127022462

IUPAC1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(C(=O)CCc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)12-18-13-20(10-16(18)11-22-14-18)17(21)9-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyPNDQIYJPHRIUTH-CLRXKPRGSA-N
MW416.44 g/mol
LogP2.29
Rot. Bonds5

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

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127022462) 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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127022462
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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(C(=O)CCc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)12-18-13-20(10-16(18)11-22-14-18)17(21)9-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyPNDQIYJPHRIUTH-CLRXKPRGSA-N
XLogP2.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (CID 127022462) is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is CN(C)C[C@]12COC[C@H]1CN(C(=O)CCc1ccccc1)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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PNDQIYJPHRIUTH-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)12-18-13-20(10-16(18)11-22-14-18)17(21)9-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3;(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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.29, 5 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]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).