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

C33H31F3N2O9 — CID 24892299

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30N2O7.C2HF3O2/c1-4-33-28(34)25-26(29(33)35)31(30(36)38-3,16-18-8-6-5-7-9-18)32-27(25)20-10-12-21(23(15-20)37-2)19-11-13-22-24(14-19)40-17-39-22;3-2(4,5)1(6)7/h5-15,25-27,32H,4,16-17H2,1-3H3;(H,6,7)/t25-,26-,27-,31-;/m1./s1
InChIKeyLTKAAYGHEOTGFZ-PAFYERHGSA-N
MW656.61 g/mol
LogP4.14
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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 24892299) has the molecular formula C33H31F3N2O9 and a molecular weight of 656.61 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892299
Molecular FormulaC33H31F3N2O9
Molecular Weight656.61 g/mol
Exact Mass656.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30N2O7.C2HF3O2/c1-4-33-28(34)25-26(29(33)35)31(30(36)38-3,16-18-8-6-5-7-9-18)32-27(25)20-10-12-21(23(15-20)37-2)19-11-13-22-24(14-19)40-17-39-22;3-2(4,5)1(6)7/h5-15,25-27,32H,4,16-17H2,1-3H3;(H,6,7)/t25-,26-,27-,31-;/m1./s1
InChIKeyLTKAAYGHEOTGFZ-PAFYERHGSA-N
XLogP4.14
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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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Related Compounds

CID 44347211
CID 44347211
CID 44347504
CID 44347504
CID 24982216
CID 24982216
CID 24892284
CID 24892284
CID 24892292
CID 24892292
CID 24892293
CID 24892293
CID 24892305
CID 24892305
CID 24892313
CID 24892313
CID 24892452
CID 24892452
CID 24892544
CID 24892544
CID 24892546
CID 24892546
CID 24981396
CID 24981396

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892299) is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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(-c4ccc5c(c4)OCO5)c(OC)c3)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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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 LTKAAYGHEOTGFZ-PAFYERHGSA-N. The full InChI is InChI=1S/C31H30N2O7.C2HF3O2/c1-4-33-28(34)25-26(29(33)35)31(30(36)38-3,16-18-8-6-5-7-9-18)32-27(25)20-10-12-21(23(15-20)37-2)19-11-13-22-24(14-19)40-17-39-22;3-2(4,5)1(6)7/h5-15,25-27,32H,4,16-17H2,1-3H3;(H,6,7)/t25-,26-,27-,31-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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 656.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-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 24892299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).