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

C23H29F3N2O6S — CID 24892349

IUPACmethyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCC(C)Sc1ccc([C@H]2N[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/C21H28N2O4S.C2HF3O2/c1-6-12(3)28-14-10-8-13(9-11-14)17-15-16(19(25)23(7-2)18(15)24)21(4,22-17)20(26)27-5;3-2(4,5)1(6)7/h8-12,15-17,22H,6-7H2,1-5H3;(H,6,7)/t12?,15-,16-,17-,21-;/m1./s1
InChIKeyANFASCBPGANKNR-AFBKQFFTSA-N
MW518.55 g/mol
LogP3.41
Rot. Bonds6

About methyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892349) has the molecular formula C23H29F3N2O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892349
Molecular FormulaC23H29F3N2O6S
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCC(C)Sc1ccc([C@H]2N[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/C21H28N2O4S.C2HF3O2/c1-6-12(3)28-14-10-8-13(9-11-14)17-15-16(19(25)23(7-2)18(15)24)21(4,22-17)20(26)27-5;3-2(4,5)1(6)7/h8-12,15-17,22H,6-7H2,1-5H3;(H,6,7)/t12?,15-,16-,17-,21-;/m1./s1
InChIKeyANFASCBPGANKNR-AFBKQFFTSA-N
XLogP3.41
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.41
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)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892349) is methyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCC(C)Sc1ccc([C@H]2N[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)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ANFASCBPGANKNR-AFBKQFFTSA-N. The full InChI is InChI=1S/C21H28N2O4S.C2HF3O2/c1-6-12(3)28-14-10-8-13(9-11-14)17-15-16(19(25)23(7-2)18(15)24)21(4,22-17)20(26)27-5;3-2(4,5)1(6)7/h8-12,15-17,22H,6-7H2,1-5H3;(H,6,7)/t12?,15-,16-,17-,21-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-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-butan-2-ylsulfanylphenyl)-5-ethyl-3-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 518.55 g/mol, XLogP of 3.41, 6 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)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-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 24892349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).