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

C23H25F3N2O5 — CID 155825353

About 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

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 (PubChem CID 155825353) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155825353
• Molecular Formula: C23H25F3N2O5
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.17
• IUPAC Name: 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
• SMILES: O=C(Cc1ccccc1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N2O3.C2HF3O2/c24-20(9-17-5-2-1-3-6-17)23-11-19-13-26-16-21(19,14-23)15-25-12-18-7-4-8-22-10-18;3-2(4,5)1(6)7/h1-8,10,19H,9,11-16H2;(H,6,7)/t19-,21-;/m1./s1
• InChIKey: JPNZBTUVMSFXHN-GNGUGDOWSA-N
• XLogP: 2.95
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(Cc1ccccc1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is JPNZBTUVMSFXHN-GNGUGDOWSA-N. The full InChI is InChI=1S/C21H24N2O3.C2HF3O2/c24-20(9-17-5-2-1-3-6-17)23-11-19-13-26-16-21(19,14-23)15-25-12-18-7-4-8-22-10-18;3-2(4,5)1(6)7/h1-8,10,19H,9,11-16H2;(H,6,7)/t19-,21-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 466.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155825353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).