(3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C22H31F3N4O4S — CID 155867064

About (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155867064) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155867064
• Molecular Formula: C22H31F3N4O4S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.20
• IUPAC Name: (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4scnc4C)CC3)[C@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N4O2S.C2HF3O2/c1-4-13(2)9-23-10-15-16(11-23)20(22-18(15)25)5-7-24(8-6-20)19(26)17-14(3)21-12-27-17;3-2(4,5)1(6)7/h12-13,15-16H,4-11H2,1-3H3,(H,22,25);(H,6,7)/t13?,15-,16+;/m1./s1
• InChIKey: ABCLOGHTRZUEMM-WEQYDNIBSA-N
• XLogP: 2.78
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 155867064) is (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is CCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4scnc4C)CC3)[C@H]2C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is ABCLOGHTRZUEMM-WEQYDNIBSA-N. The full InChI is InChI=1S/C20H30N4O2S.C2HF3O2/c1-4-13(2)9-23-10-15-16(11-23)20(22-18(15)25)5-7-24(8-6-20)19(26)17-14(3)21-12-27-17;3-2(4,5)1(6)7/h12-13,15-16H,4-11H2,1-3H3,(H,22,25);(H,6,7)/t13?,15-,16+;/m1./s1.

What are the key properties of (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

(3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 504.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).