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

C22H27F3N2O7S — CID 24892706

IUPACmethyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O5S.C2HF3O2/c1-6-9-28-13-8-7-11(10-12(13)26-4)16-14-15(18(24)22(3)17(14)23)20(2,21-16)19(25)27-5;3-2(4,5)1(6)7/h7-8,10,14-16,21H,6,9H2,1-5H3;(H,6,7)/t14-,15-,16-,20-;/m1./s1
InChIKeyFPVIHQLZNRKFRD-ZMXGJTGPSA-N
MW520.53 g/mol
LogP2.64
Rot. Bonds6

About methyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892706) has the molecular formula C22H27F3N2O7S and a molecular weight of 520.53 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892706
Molecular FormulaC22H27F3N2O7S
Molecular Weight520.53 g/mol
Exact Mass520.15
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O5S.C2HF3O2/c1-6-9-28-13-8-7-11(10-12(13)26-4)16-14-15(18(24)22(3)17(14)23)20(2,21-16)19(25)27-5;3-2(4,5)1(6)7/h7-8,10,14-16,21H,6,9H2,1-5H3;(H,6,7)/t14-,15-,16-,20-;/m1./s1
InChIKeyFPVIHQLZNRKFRD-ZMXGJTGPSA-N
XLogP2.64
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.64
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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892706) is methyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FPVIHQLZNRKFRD-ZMXGJTGPSA-N. The full InChI is InChI=1S/C20H26N2O5S.C2HF3O2/c1-6-9-28-13-8-7-11(10-12(13)26-4)16-14-15(18(24)22(3)17(14)23)20(2,21-16)19(25)27-5;3-2(4,5)1(6)7/h7-8,10,14-16,21H,6,9H2,1-5H3;(H,6,7)/t14-,15-,16-,20-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 520.53 g/mol, XLogP of 2.64, 6 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-(3-methoxy-4-propylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).