methyl (3aR,4S,8aS,8bS)-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

C28H29F3N2O8 — CID 24981470

IUPACmethyl (3aR,4S,8aS,8bS)-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
SMILESCOC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O6.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)34-4)12-5-13-28(26)22(20)16-8-11-18(19(14-16)33-3)15-6-9-17(32-2)10-7-15;3-2(4,5)1(6)7/h6-11,14,20-22H,5,12-13H2,1-4H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyQXLCHYYYUYXGIN-CPNWZACFSA-N
MW578.54 g/mol
LogP3.30
Rot. Bonds5

About methyl (3aR,4S,8aS,8bS)-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

methyl (3aR,4S,8aS,8bS)-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 (PubChem CID 24981470) has the molecular formula C28H29F3N2O8 and a molecular weight of 578.54 g/mol. Its IUPAC name is methyl (3aR,4S,8aS,8bS)-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.

Molecular Properties

Compound Namemethyl (3aR,4S,8aS,8bS)-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
PubChem CID24981470
Molecular FormulaC28H29F3N2O8
Molecular Weight578.54 g/mol
Exact Mass578.19
IUPAC Namemethyl (3aR,4S,8aS,8bS)-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
SMILESCOC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O6.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)34-4)12-5-13-28(26)22(20)16-8-11-18(19(14-16)33-3)15-6-9-17(32-2)10-7-15;3-2(4,5)1(6)7/h6-11,14,20-22H,5,12-13H2,1-4H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyQXLCHYYYUYXGIN-CPNWZACFSA-N
XLogP3.30
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,8aS,8bS)-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 with MolForge

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Related Compounds

methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-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 53312835
methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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 53312877
methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-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 53312869
methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 42601052
methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981469
methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
CID 24981403
methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24982497
methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 53312863
methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981474
methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981467
methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
CID 24982221
methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892331

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,8aS,8bS)-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?
The IUPAC name of methyl (3aR,4S,8aS,8bS)-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 24981470) is methyl (3aR,4S,8aS,8bS)-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.
What is the SMILES notation for methyl (3aR,4S,8aS,8bS)-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?
The canonical SMILES for methyl (3aR,4S,8aS,8bS)-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 is COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)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 (3aR,4S,8aS,8bS)-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?
The InChIKey is QXLCHYYYUYXGIN-CPNWZACFSA-N. The full InChI is InChI=1S/C26H28N2O6.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)34-4)12-5-13-28(26)22(20)16-8-11-18(19(14-16)33-3)15-6-9-17(32-2)10-7-15;3-2(4,5)1(6)7/h6-11,14,20-22H,5,12-13H2,1-4H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1.
What are the key properties of methyl (3aR,4S,8aS,8bS)-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?
methyl (3aR,4S,8aS,8bS)-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 has a molecular weight of 578.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,8aS,8bS)-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 is sourced from PubChem (CID 24981470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).