methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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

C29H29F3N2O8 — CID 24981384

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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(C(C)=O)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2O6.C2HF3O2/c1-15(30)16-6-8-17(9-7-16)19-11-10-18(14-20(19)34-3)23-21-22(25(32)28(2)24(21)31)27(26(33)35-4)12-5-13-29(23)27;3-2(4,5)1(6)7/h6-11,14,21-23H,5,12-13H2,1-4H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1
InChIKeyGDMCWLRCGCRSOD-WZKZSYECSA-N
MW590.55 g/mol
LogP3.49
Rot. Bonds5

About methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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-acetylphenyl)-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 24981384) has the molecular formula C29H29F3N2O8 and a molecular weight of 590.55 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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-acetylphenyl)-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 CID24981384
Molecular FormulaC29H29F3N2O8
Molecular Weight590.55 g/mol
Exact Mass590.19
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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(C(C)=O)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2O6.C2HF3O2/c1-15(30)16-6-8-17(9-7-16)19-11-10-18(14-20(19)34-3)23-21-22(25(32)28(2)24(21)31)27(26(33)35-4)12-5-13-29(23)27;3-2(4,5)1(6)7/h6-11,14,21-23H,5,12-13H2,1-4H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1
InChIKeyGDMCWLRCGCRSOD-WZKZSYECSA-N
XLogP3.49
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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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Related Compounds

methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-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 24982216
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892284
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892313
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
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892546
methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981354
methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981360
CID 24981372
CID 24981372
methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981388
methyl (3aS,4S,8aS,8bR)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981396
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
CID 24981420
CID 24981420

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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-acetylphenyl)-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 24981384) is methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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-acetylphenyl)-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-acetylphenyl)-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(C(C)=O)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-acetylphenyl)-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 GDMCWLRCGCRSOD-WZKZSYECSA-N. The full InChI is InChI=1S/C27H28N2O6.C2HF3O2/c1-15(30)16-6-8-17(9-7-16)19-11-10-18(14-20(19)34-3)23-21-22(25(32)28(2)24(21)31)27(26(33)35-4)12-5-13-29(23)27;3-2(4,5)1(6)7/h6-11,14,21-23H,5,12-13H2,1-4H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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-acetylphenyl)-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 590.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-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 24981384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).