(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid

C23H31F3N4O5 — CID 171693621

About (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171693621) has the molecular formula C23H31F3N4O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171693621
• Molecular Formula: C23H31F3N4O5
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.22
• IUPAC Name: (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)COC)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H30N4O3.C2HF3O2/c1-3-25-20(27)17-13-23(12-16-5-4-8-22-11-16)14-18(17)21(25)6-9-24(10-7-21)19(26)15-28-2;3-2(4,5)1(6)7/h4-5,8,11,17-18H,3,6-7,9-10,12-15H2,1-2H3;(H,6,7)/t17-,18+;/m0./s1
• InChIKey: DNDBPXFRPYCHKB-CJRXIRLBSA-N
• XLogP: 1.63
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid (CID 171693621) is (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)COC)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is DNDBPXFRPYCHKB-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H30N4O3.C2HF3O2/c1-3-25-20(27)17-13-23(12-16-5-4-8-22-11-16)14-18(17)21(25)6-9-24(10-7-21)19(26)15-28-2;3-2(4,5)1(6)7/h4-5,8,11,17-18H,3,6-7,9-10,12-15H2,1-2H3;(H,6,7)/t17-,18+;/m0./s1.

What are the key properties of (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 500.52 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).