methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

C27H26ClF3N2O6 — CID 24981386

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25ClN2O4.C2HF3O2/c1-3-27-22(29)19-20(23(27)30)25(24(31)32-2)12-5-13-28(25)21(19)16-10-8-15(9-11-16)17-6-4-7-18(26)14-17;3-2(4,5)1(6)7/h4,6-11,14,19-21H,3,5,12-13H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyFJMVTWZVSXANTQ-MNRJGUIWSA-N
MW566.96 g/mol
LogP4.32
Rot. Bonds4

About methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981386) has the molecular formula C27H26ClF3N2O6 and a molecular weight of 566.96 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981386
Molecular FormulaC27H26ClF3N2O6
Molecular Weight566.96 g/mol
Exact Mass566.14
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25ClN2O4.C2HF3O2/c1-3-27-22(29)19-20(23(27)30)25(24(31)32-2)12-5-13-28(25)21(19)16-10-8-15(9-11-16)17-6-4-7-18(26)14-17;3-2(4,5)1(6)7/h4,6-11,14,19-21H,3,5,12-13H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyFJMVTWZVSXANTQ-MNRJGUIWSA-N
XLogP4.32
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.96
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981386) is methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FJMVTWZVSXANTQ-MNRJGUIWSA-N. The full InChI is InChI=1S/C25H25ClN2O4.C2HF3O2/c1-3-27-22(29)19-20(23(27)30)25(24(31)32-2)12-5-13-28(25)21(19)16-10-8-15(9-11-16)17-6-4-7-18(26)14-17;3-2(4,5)1(6)7/h4,6-11,14,19-21H,3,5,12-13H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 566.96 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-[4-(3-chlorophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).