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

C27H26F4N2O7 — CID 24981400

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O5.C2HF3O2/c1-27-22(29)19-20(23(27)30)25(24(31)33-3)11-4-12-28(25)21(19)15-7-10-17(18(13-15)32-2)14-5-8-16(26)9-6-14;3-2(4,5)1(6)7/h5-10,13,19-21H,4,11-12H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyHLLLQRDQMFESNC-MNRJGUIWSA-N
MW566.50 g/mol
LogP3.43
Rot. Bonds4

About methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981400) has the molecular formula C27H26F4N2O7 and a molecular weight of 566.50 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981400
Molecular FormulaC27H26F4N2O7
Molecular Weight566.50 g/mol
Exact Mass566.17
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O5.C2HF3O2/c1-27-22(29)19-20(23(27)30)25(24(31)33-3)11-4-12-28(25)21(19)15-7-10-17(18(13-15)32-2)14-5-8-16(26)9-6-14;3-2(4,5)1(6)7/h5-10,13,19-21H,4,11-12H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyHLLLQRDQMFESNC-MNRJGUIWSA-N
XLogP3.43
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981400) is methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HLLLQRDQMFESNC-MNRJGUIWSA-N. The full InChI is InChI=1S/C25H25FN2O5.C2HF3O2/c1-27-22(29)19-20(23(27)30)25(24(31)33-3)11-4-12-28(25)21(19)15-7-10-17(18(13-15)32-2)14-5-8-16(26)9-6-14;3-2(4,5)1(6)7/h5-10,13,19-21H,4,11-12H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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 566.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-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 24981400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).