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

C31H29F3N2O7S — CID 53312849

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N2O5S.C2HF3O2/c1-4-31-26(33)23-24(27(31)34)29(28(35)36-3,15-18-8-6-5-7-9-18)30-25(23)20-12-10-19(11-13-20)22-14-21(16-37-22)17(2)32;3-2(4,5)1(6)7/h5-14,16,23-25,30H,4,15H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyLJVCXTFDWWJBLQ-OANXMZBQSA-N
MW630.64 g/mol
LogP4.67
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 53312849) has the molecular formula C31H29F3N2O7S and a molecular weight of 630.64 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312849
Molecular FormulaC31H29F3N2O7S
Molecular Weight630.64 g/mol
Exact Mass630.16
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N2O5S.C2HF3O2/c1-4-31-26(33)23-24(27(31)34)29(28(35)36-3,15-18-8-6-5-7-9-18)30-25(23)20-12-10-19(11-13-20)22-14-21(16-37-22)17(2)32;3-2(4,5)1(6)7/h5-14,16,23-25,30H,4,15H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyLJVCXTFDWWJBLQ-OANXMZBQSA-N
XLogP4.67
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.64
LogP ≤ 54.67
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-ethyl-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-ethyl-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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 53312849) is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-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-ethyl-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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LJVCXTFDWWJBLQ-OANXMZBQSA-N. The full InChI is InChI=1S/C29H28N2O5S.C2HF3O2/c1-4-31-26(33)23-24(27(31)34)29(28(35)36-3,15-18-8-6-5-7-9-18)30-25(23)20-12-10-19(11-13-20)22-14-21(16-37-22)17(2)32;3-2(4,5)1(6)7/h5-14,16,23-25,30H,4,15H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 630.64 g/mol, XLogP of 4.67, 7 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-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).