3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C20H29F6N3O5 — CID 155862443

About 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862443) has the molecular formula C20H29F6N3O5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862443
• Molecular Formula: C20H29F6N3O5
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1noc(C)c1CN1CCC2C1CCN2CC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N3O.2C2HF3O2/c1-11(2)9-18-7-5-16-15(18)6-8-19(16)10-14-12(3)17-20-13(14)4;2*3-2(4,5)1(6)7/h11,15-16H,5-10H2,1-4H3;2*(H,6,7)
• InChIKey: BQLRBPFQFGEYHM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 107.11 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	505.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 155862443) is 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC2C1CCN2CC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is BQLRBPFQFGEYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.2C2HF3O2/c1-11(2)9-18-7-5-16-15(18)6-8-19(16)10-14-12(3)17-20-13(14)4;2*3-2(4,5)1(6)7/h11,15-16H,5-10H2,1-4H3;2*(H,6,7).

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

3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).