(3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C22H29F4N3O6S — CID 155858044

About (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155858044) has the molecular formula C22H29F4N3O6S and a molecular weight of 539.55 g/mol. Its IUPAC name is (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155858044
• Molecular Formula: C22H29F4N3O6S
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.17
• IUPAC Name: (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• SMILES: COCCN1C[C@@H]2C(=O)N(C)C3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)[C@@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28FN3O4S.C2HF3O2/c1-22-19(25)17-13-23(11-12-28-2)14-18(17)20(22)7-9-24(10-8-20)29(26,27)16-5-3-15(21)4-6-16;3-2(4,5)1(6)7/h3-6,17-18H,7-14H2,1-2H3;(H,6,7)/t17-,18+;/m0./s1
• InChIKey: HSHYUIAQQKAPGF-CJRXIRLBSA-N
• XLogP: 1.65
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 155858044) is (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is COCCN1C[C@@H]2C(=O)N(C)C3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)[C@@H]2C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is HSHYUIAQQKAPGF-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H28FN3O4S.C2HF3O2/c1-22-19(25)17-13-23(11-12-28-2)14-18(17)20(22)7-9-24(10-8-20)29(26,27)16-5-3-15(21)4-6-16;3-2(4,5)1(6)7/h3-6,17-18H,7-14H2,1-2H3;(H,6,7)/t17-,18+;/m0./s1.

What are the key properties of (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

(3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 539.55 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).