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

C31H27F3N2O8 — CID 24892305

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)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/C29H26N2O6.C2HF3O2/c1-31-26(32)23-24(27(31)33)29(28(34)35-2,15-17-6-4-3-5-7-17)30-25(23)19-10-8-18(9-11-19)20-12-13-21-22(14-20)37-16-36-21;3-2(4,5)1(6)7/h3-14,23-25,30H,15-16H2,1-2H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeySEOOLPHMTWYTSX-OANXMZBQSA-N
MW612.56 g/mol
LogP3.75
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892305) has the molecular formula C31H27F3N2O8 and a molecular weight of 612.56 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892305
Molecular FormulaC31H27F3N2O8
Molecular Weight612.56 g/mol
Exact Mass612.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)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/C29H26N2O6.C2HF3O2/c1-31-26(32)23-24(27(31)33)29(28(34)35-2,15-17-6-4-3-5-7-17)30-25(23)19-10-8-18(9-11-19)20-12-13-21-22(14-20)37-16-36-21;3-2(4,5)1(6)7/h3-14,23-25,30H,15-16H2,1-2H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeySEOOLPHMTWYTSX-OANXMZBQSA-N
XLogP3.75
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 53.75
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]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892305) is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(Cc2ccccc2)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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SEOOLPHMTWYTSX-OANXMZBQSA-N. The full InChI is InChI=1S/C29H26N2O6.C2HF3O2/c1-31-26(32)23-24(27(31)33)29(28(34)35-2,15-17-6-4-3-5-7-17)30-25(23)19-10-8-18(9-11-19)20-12-13-21-22(14-20)37-16-36-21;3-2(4,5)1(6)7/h3-14,23-25,30H,15-16H2,1-2H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 612.56 g/mol, XLogP of 3.75, 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]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).