1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

C47H60F12N6O9 — CID 161494879

About 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 161494879) has the molecular formula C47H60F12N6O9 and a molecular weight of 1081.01 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

• Compound Name: 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
• PubChem CID: 161494879
• Molecular Formula: C47H60F12N6O9
• Molecular Weight: 1081.01 g/mol
• Exact Mass: 1080.42
• IUPAC Name: 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
• SMILES: C.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C(F)(F)F)C[C@H]21)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.O=C(N1C[C@@H]2CCN[C@@H]2C1)C(F)(F)F
• InChI: InChI=1S/C23H27F6N3O4.C15H18F3NO4.C8H11F3N2O.CH4/c1-22(2,3)36-21(35)30-14(6-13-7-16(25)17(26)9-15(13)24)8-19(33)32-5-4-12-10-31(11-18(12)32)20(34)23(27,28)29;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;9-8(10,11)7(14)13-3-5-1-2-12-6(5)4-13;/h7,9,12,14,18H,4-6,8,10-11H2,1-3H3,(H,30,35);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5-6,12H,1-4H2;1H4/t12-,14+,18+;9-;5-,6+;/m010./s1
• InChIKey: WGBJSNHPQIMJQY-AEVDMIHESA-N
• XLogP: 7.57
• TPSA: 186.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.01
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?

The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 161494879) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.

What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?

The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid is C.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C(F)(F)F)C[C@H]21)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.O=C(N1C[C@@H]2CCN[C@@H]2C1)C(F)(F)F.

What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?

The InChIKey is WGBJSNHPQIMJQY-AEVDMIHESA-N. The full InChI is InChI=1S/C23H27F6N3O4.C15H18F3NO4.C8H11F3N2O.CH4/c1-22(2,3)36-21(35)30-14(6-13-7-16(25)17(26)9-15(13)24)8-19(33)32-5-4-12-10-31(11-18(12)32)20(34)23(27,28)29;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;9-8(10,11)7(14)13-3-5-1-2-12-6(5)4-13;/h7,9,12,14,18H,4-6,8,10-11H2,1-3H3,(H,30,35);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5-6,12H,1-4H2;1H4/t12-,14+,18+;9-;5-,6+;/m010./s1.

What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 1081.01 g/mol, XLogP of 7.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2,2-trifluoroethanone;tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;methane;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 161494879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).