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

C22H27F6N3O6 — CID 155840199

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

4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840199) has the molecular formula C22H27F6N3O6 and a molecular weight of 543.46 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840199
• Molecular Formula: C22H27F6N3O6
• Molecular Weight: 543.46 g/mol
• Exact Mass: 543.18
• IUPAC Name: 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CC[C@@H]3[C@@H]2CCN3Cc2c(C)noc2C)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O2.2C2HF3O2/c1-12-4-5-15(22-12)10-20-8-6-18-17(20)7-9-21(18)11-16-13(2)19-23-14(16)3;2*3-2(4,5)1(6)7/h4-5,17-18H,6-11H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1
• InChIKey: FJILEILGILERCF-OAMYOWMRSA-N
• XLogP: 4.31
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 155840199) is 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H]3[C@@H]2CCN3Cc2c(C)noc2C)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is FJILEILGILERCF-OAMYOWMRSA-N. The full InChI is InChI=1S/C18H25N3O2.2C2HF3O2/c1-12-4-5-15(22-12)10-20-8-6-18-17(20)7-9-21(18)11-16-13(2)19-23-14(16)3;2*3-2(4,5)1(6)7/h4-5,17-18H,6-11H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1.

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

4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).