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

C31H29F3N2O6 — CID 24892450

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N2O4.C2HF3O2/c1-3-31-26(32)23-24(27(31)33)29(28(34)35-2,18-19-10-6-4-7-11-19)30-25(23)22-16-14-21(15-17-22)20-12-8-5-9-13-20;3-2(4,5)1(6)7/h4-17,23-25,30H,3,18H2,1-2H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyZZOPOAFDGVSDBJ-OANXMZBQSA-N
MW582.58 g/mol
LogP4.41
Rot. Bonds6

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

methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892450) has the molecular formula C31H29F3N2O6 and a molecular weight of 582.58 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892450
Molecular FormulaC31H29F3N2O6
Molecular Weight582.58 g/mol
Exact Mass582.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N2O4.C2HF3O2/c1-3-31-26(32)23-24(27(31)33)29(28(34)35-2,18-19-10-6-4-7-11-19)30-25(23)22-16-14-21(15-17-22)20-12-8-5-9-13-20;3-2(4,5)1(6)7/h4-17,23-25,30H,3,18H2,1-2H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyZZOPOAFDGVSDBJ-OANXMZBQSA-N
XLogP4.41
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-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)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-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)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892450) is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-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)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-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)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZZOPOAFDGVSDBJ-OANXMZBQSA-N. The full InChI is InChI=1S/C29H28N2O4.C2HF3O2/c1-3-31-26(32)23-24(27(31)33)29(28(34)35-2,18-19-10-6-4-7-11-19)30-25(23)22-16-14-21(15-17-22)20-12-8-5-9-13-20;3-2(4,5)1(6)7/h4-17,23-25,30H,3,18H2,1-2H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 582.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).