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

C29H33F3N2O7 — CID 24892544

IUPACmethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O5.C2HF3O2/c1-6-29-24(30)21-22(25(29)31)27(15-16(2)3,26(32)34-5)28-23(21)19-9-7-17(8-10-19)18-11-13-20(33-4)14-12-18;3-2(4,5)1(6)7/h7-14,16,21-23,28H,6,15H2,1-5H3;(H,6,7)/t21-,22-,23-,27-;/m1./s1
InChIKeyBWXBPSCNFCGDBZ-RPYWKMCOSA-N
MW578.58 g/mol
LogP4.22
Rot. Bonds7

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

methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892544) has the molecular formula C29H33F3N2O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892544
Molecular FormulaC29H33F3N2O7
Molecular Weight578.58 g/mol
Exact Mass578.22
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O5.C2HF3O2/c1-6-29-24(30)21-22(25(29)31)27(15-16(2)3,26(32)34-5)28-23(21)19-9-7-17(8-10-19)18-11-13-20(33-4)14-12-18;3-2(4,5)1(6)7/h7-14,16,21-23,28H,6,15H2,1-5H3;(H,6,7)/t21-,22-,23-,27-;/m1./s1
InChIKeyBWXBPSCNFCGDBZ-RPYWKMCOSA-N
XLogP4.22
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 54.22
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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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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Related Compounds

CID 3241159
CID 3241159
CID 652474
CID 652474
CID 656054
CID 656054
CID 3217515
CID 3217515
CID 3242374
CID 3242374
CID 16194033
CID 16194033
CID 24892276
CID 24892276
CID 24892284
CID 24892284
CID 24892292
CID 24892292
CID 24892293
CID 24892293
CID 24892299
CID 24892299
CID 24892305
CID 24892305

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892544) is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-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(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BWXBPSCNFCGDBZ-RPYWKMCOSA-N. The full InChI is InChI=1S/C27H32N2O5.C2HF3O2/c1-6-29-24(30)21-22(25(29)31)27(15-16(2)3,26(32)34-5)28-23(21)19-9-7-17(8-10-19)18-11-13-20(33-4)14-12-18;3-2(4,5)1(6)7/h7-14,16,21-23,28H,6,15H2,1-5H3;(H,6,7)/t21-,22-,23-,27-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 578.58 g/mol, XLogP of 4.22, 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)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).