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

C32H30F4N2O7 — CID 53312851

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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(F)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29FN2O5.C2HF3O2/c1-4-33-27(34)24-25(28(33)35)30(29(36)38-3,17-18-8-6-5-7-9-18)32-26(24)20-12-15-22(23(16-20)37-2)19-10-13-21(31)14-11-19;3-2(4,5)1(6)7/h5-16,24-26,32H,4,17H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1
InChIKeyJATPQDGHCGFIDZ-PFYULWQUSA-N
MW630.59 g/mol
LogP4.55
Rot. Bonds7

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

methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 53312851) has the molecular formula C32H30F4N2O7 and a molecular weight of 630.59 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312851
Molecular FormulaC32H30F4N2O7
Molecular Weight630.59 g/mol
Exact Mass630.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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(F)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29FN2O5.C2HF3O2/c1-4-33-27(34)24-25(28(33)35)30(29(36)38-3,17-18-8-6-5-7-9-18)32-26(24)20-12-15-22(23(16-20)37-2)19-10-13-21(31)14-11-19;3-2(4,5)1(6)7/h5-16,24-26,32H,4,17H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1
InChIKeyJATPQDGHCGFIDZ-PFYULWQUSA-N
XLogP4.55
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.59
LogP ≤ 54.55
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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 53312851) is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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(F)cc4)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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JATPQDGHCGFIDZ-PFYULWQUSA-N. The full InChI is InChI=1S/C30H29FN2O5.C2HF3O2/c1-4-33-27(34)24-25(28(33)35)30(29(36)38-3,17-18-8-6-5-7-9-18)32-26(24)20-12-15-22(23(16-20)37-2)19-10-13-21(31)14-11-19;3-2(4,5)1(6)7/h5-16,24-26,32H,4,17H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 630.59 g/mol, XLogP of 4.55, 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)-3-benzyl-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).