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

C27H29F3N2O6S — CID 53312852

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O4S.C2HF3O2/c1-4-14-32-18-12-10-17(11-13-18)21-19-20(23(29)27(2)22(19)28)25(26-21,24(30)31-3)15-16-8-6-5-7-9-16;3-2(4,5)1(6)7/h5-13,19-21,26H,4,14-15H2,1-3H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyYMSAPOGAGPCHRA-KPVJYDMTSA-N
MW566.60 g/mol
LogP3.85
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 53312852) has the molecular formula C27H29F3N2O6S and a molecular weight of 566.60 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312852
Molecular FormulaC27H29F3N2O6S
Molecular Weight566.60 g/mol
Exact Mass566.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O4S.C2HF3O2/c1-4-14-32-18-12-10-17(11-13-18)21-19-20(23(29)27(2)22(19)28)25(26-21,24(30)31-3)15-16-8-6-5-7-9-16;3-2(4,5)1(6)7/h5-13,19-21,26H,4,14-15H2,1-3H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyYMSAPOGAGPCHRA-KPVJYDMTSA-N
XLogP3.85
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 53.85
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)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-4,6-dioxo-1-(4-propylsulfanylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 53312852) is methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-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@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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 YMSAPOGAGPCHRA-KPVJYDMTSA-N. The full InChI is InChI=1S/C25H28N2O4S.C2HF3O2/c1-4-14-32-18-12-10-17(11-13-18)21-19-20(23(29)27(2)22(19)28)25(26-21,24(30)31-3)15-16-8-6-5-7-9-16;3-2(4,5)1(6)7/h5-13,19-21,26H,4,14-15H2,1-3H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-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)-3-benzyl-5-methyl-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 566.60 g/mol, XLogP of 3.85, 7 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)-3-benzyl-5-methyl-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 53312852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).