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

C25H33F3N2O6S — CID 53312843

IUPACmethyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N2O4S.C2HF3O2/c1-6-12-30-16-10-8-15(9-11-16)19-17-18(21(27)25(7-2)20(17)26)23(24-19,13-14(3)4)22(28)29-5;3-2(4,5)1(6)7/h8-11,14,17-19,24H,6-7,12-13H2,1-5H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyZCEQYSUYOWYJDP-PLRMZIDKSA-N
MW546.61 g/mol
LogP4.05
Rot. Bonds8

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

methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 53312843) has the molecular formula C25H33F3N2O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312843
Molecular FormulaC25H33F3N2O6S
Molecular Weight546.61 g/mol
Exact Mass546.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N2O4S.C2HF3O2/c1-6-12-30-16-10-8-15(9-11-16)19-17-18(21(27)25(7-2)20(17)26)23(24-19,13-14(3)4)22(28)29-5;3-2(4,5)1(6)7/h8-11,14,17-19,24H,6-7,12-13H2,1-5H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyZCEQYSUYOWYJDP-PLRMZIDKSA-N
XLogP4.05
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-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)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-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)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 53312843) is methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-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)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-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)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZCEQYSUYOWYJDP-PLRMZIDKSA-N. The full InChI is InChI=1S/C23H32N2O4S.C2HF3O2/c1-6-12-30-16-10-8-15(9-11-16)19-17-18(21(27)25(7-2)20(17)26)23(24-19,13-14(3)4)22(28)29-5;3-2(4,5)1(6)7/h8-11,14,17-19,24H,6-7,12-13H2,1-5H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 546.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).