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

C30H27F3N2O7S — CID 24892327

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cc(C(C)=O)cs3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N2O5S.C2HF3O2/c1-16(31)20-13-21(36-15-20)18-9-11-19(12-10-18)24-22-23(26(33)30(2)25(22)32)28(29-24,27(34)35-3)14-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-13,15,22-24,29H,14H2,1-3H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyXOXISEYMCKPNDL-AWFQKUFXSA-N
MW616.61 g/mol
LogP4.28
Rot. Bonds6

About methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892327) has the molecular formula C30H27F3N2O7S and a molecular weight of 616.61 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892327
Molecular FormulaC30H27F3N2O7S
Molecular Weight616.61 g/mol
Exact Mass616.15
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cc(C(C)=O)cs3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N2O5S.C2HF3O2/c1-16(31)20-13-21(36-15-20)18-9-11-19(12-10-18)24-22-23(26(33)30(2)25(22)32)28(29-24,27(34)35-3)14-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-13,15,22-24,29H,14H2,1-3H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyXOXISEYMCKPNDL-AWFQKUFXSA-N
XLogP4.28
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.61
LogP ≤ 54.28
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-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892327) is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cc(C(C)=O)cs3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XOXISEYMCKPNDL-AWFQKUFXSA-N. The full InChI is InChI=1S/C28H26N2O5S.C2HF3O2/c1-16(31)20-13-21(36-15-20)18-9-11-19(12-10-18)24-22-23(26(33)30(2)25(22)32)28(29-24,27(34)35-3)14-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-13,15,22-24,29H,14H2,1-3H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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 616.61 g/mol, XLogP of 4.28, 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-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-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 24892327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).