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

C26H25F3N2O6 — CID 24981374

IUPACmethyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c3ccccc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O4.C2HF3O2/c1-25-21(27)18-19(22(25)28)24(23(29)30-2)13-6-14-26(24)20(18)17-11-9-16(10-12-17)15-7-4-3-5-8-15;3-2(4,5)1(6)7/h3-5,7-12,18-20H,6,13-14H2,1-2H3;(H,6,7)/t18-,19-,20+,24-;/m0./s1
InChIKeyNFSHUPJCWSOJMQ-VFAVWJHWSA-N
MW518.49 g/mol
LogP3.28
Rot. Bonds3

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

methyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981374) has the molecular formula C26H25F3N2O6 and a molecular weight of 518.49 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981374
Molecular FormulaC26H25F3N2O6
Molecular Weight518.49 g/mol
Exact Mass518.17
IUPAC Namemethyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c3ccccc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O4.C2HF3O2/c1-25-21(27)18-19(22(25)28)24(23(29)30-2)13-6-14-26(24)20(18)17-11-9-16(10-12-17)15-7-4-3-5-8-15;3-2(4,5)1(6)7/h3-5,7-12,18-20H,6,13-14H2,1-2H3;(H,6,7)/t18-,19-,20+,24-;/m0./s1
InChIKeyNFSHUPJCWSOJMQ-VFAVWJHWSA-N
XLogP3.28
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.28
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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981374) is methyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c3ccccc3)cc1)[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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NFSHUPJCWSOJMQ-VFAVWJHWSA-N. The full InChI is InChI=1S/C24H24N2O4.C2HF3O2/c1-25-21(27)18-19(22(25)28)24(23(29)30-2)13-6-14-26(24)20(18)17-11-9-16(10-12-17)15-7-4-3-5-8-15;3-2(4,5)1(6)7/h3-5,7-12,18-20H,6,13-14H2,1-2H3;(H,6,7)/t18-,19-,20+,24-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aS,4S,8aS,8bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 518.49 g/mol, XLogP of 3.28, 3 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)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).