methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C28H29F3N2O8 — CID 24892452

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O6.C2HF3O2/c1-14(2)12-26(25(31)32-4)21-20(23(29)28(3)24(21)30)22(27-26)16-7-5-15(6-8-16)17-9-10-18-19(11-17)34-13-33-18;3-2(4,5)1(6)7/h5-11,14,20-22,27H,12-13H2,1-4H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyNVOKJFYKCMRPPG-PLRPEPICSA-N
MW578.54 g/mol
LogP3.55
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892452) has the molecular formula C28H29F3N2O8 and a molecular weight of 578.54 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892452
Molecular FormulaC28H29F3N2O8
Molecular Weight578.54 g/mol
Exact Mass578.19
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O6.C2HF3O2/c1-14(2)12-26(25(31)32-4)21-20(23(29)28(3)24(21)30)22(27-26)16-7-5-15(6-8-16)17-9-10-18-19(11-17)34-13-33-18;3-2(4,5)1(6)7/h5-11,14,20-22,27H,12-13H2,1-4H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyNVOKJFYKCMRPPG-PLRPEPICSA-N
XLogP3.55
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892452) is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NVOKJFYKCMRPPG-PLRPEPICSA-N. The full InChI is InChI=1S/C26H28N2O6.C2HF3O2/c1-14(2)12-26(25(31)32-4)21-20(23(29)28(3)24(21)30)22(27-26)16-7-5-15(6-8-16)17-9-10-18-19(11-17)34-13-33-18;3-2(4,5)1(6)7/h5-11,14,20-22,27H,12-13H2,1-4H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 578.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).