1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid

C20H26ClF3N2O4 — CID 155847237

IUPAC1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CO[C@@H]2CN(C(=O)CCc3ccccc3Cl)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-20(2)9-14-12-23-17-11-21(10-15(14)17)18(22)8-7-13-5-3-4-6-16(13)19;3-2(4,5)1(6)7/h3-6,14-15,17H,7-12H2,1-2H3;(H,6,7)/t14-,15-,17-;/m1./s1
InChIKeyOYXBGGXXGAQDDM-VVXOQCHWSA-N
MW450.89 g/mol
LogP2.94
Rot. Bonds5

About 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid

1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155847237) has the molecular formula C20H26ClF3N2O4 and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155847237
Molecular FormulaC20H26ClF3N2O4
Molecular Weight450.89 g/mol
Exact Mass450.15
IUPAC Name1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CO[C@@H]2CN(C(=O)CCc3ccccc3Cl)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-20(2)9-14-12-23-17-11-21(10-15(14)17)18(22)8-7-13-5-3-4-6-16(13)19;3-2(4,5)1(6)7/h3-6,14-15,17H,7-12H2,1-2H3;(H,6,7)/t14-,15-,17-;/m1./s1
InChIKeyOYXBGGXXGAQDDM-VVXOQCHWSA-N
XLogP2.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155847237) is 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid is CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)CCc3ccccc3Cl)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OYXBGGXXGAQDDM-VVXOQCHWSA-N. The full InChI is InChI=1S/C18H25ClN2O2.C2HF3O2/c1-20(2)9-14-12-23-17-11-21(10-15(14)17)18(22)8-7-13-5-3-4-6-16(13)19;3-2(4,5)1(6)7/h3-6,14-15,17H,7-12H2,1-2H3;(H,6,7)/t14-,15-,17-;/m1./s1.
What are the key properties of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 450.89 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).