2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C20H26F9N3O6S — CID 155838989

About 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155838989) has the molecular formula C20H26F9N3O6S and a molecular weight of 607.49 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155838989
• Molecular Formula: C20H26F9N3O6S
• Molecular Weight: 607.49 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H23N3S.3C2HF3O2/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;3*3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;3*(H,6,7)/t12-,13+;;;/m0.../s1
• InChIKey: JITBYPRUPIEWLK-LKHBWREOSA-N
• XLogP: 4.35
• TPSA: 131.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155838989) is 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is CC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is JITBYPRUPIEWLK-LKHBWREOSA-N. The full InChI is InChI=1S/C14H23N3S.3C2HF3O2/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;3*3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;3*(H,6,7)/t12-,13+;;;/m0.../s1.

What are the key properties of 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 607.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).