methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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

C26H33F3N2O6S — CID 24978912

About methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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

methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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 (PubChem CID 24978912) has the molecular formula C26H33F3N2O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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.

Molecular Properties

• Compound Name: methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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
• PubChem CID: 24978912
• Molecular Formula: C26H33F3N2O6S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.20
• IUPAC Name: methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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
• SMILES: CCC(C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N2O4S.C2HF3O2/c1-5-15(3)31-17-11-9-16(10-12-17)20-18-19(22(28)25(6-2)21(18)27)24(23(29)30-4)13-7-8-14-26(20)24;3-2(4,5)1(6)7/h9-12,15,18-20H,5-8,13-14H2,1-4H3;(H,6,7)/t15?,18-,19-,20+,24-;/m0./s1
• InChIKey: AXGWJTOVBYCSDE-KSIBEGPGSA-N
• XLogP: 4.28
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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?

The IUPAC name of methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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 24978912) is methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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.

What is the SMILES notation for methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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?

The canonical SMILES for methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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 is CCC(C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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?

The InChIKey is AXGWJTOVBYCSDE-KSIBEGPGSA-N. The full InChI is InChI=1S/C24H32N2O4S.C2HF3O2/c1-5-15(3)31-17-11-9-16(10-12-17)20-18-19(22(28)25(6-2)21(18)27)24(23(29)30-4)13-7-8-14-26(20)24;3-2(4,5)1(6)7/h9-12,15,18-20H,5-8,13-14H2,1-4H3;(H,6,7)/t15?,18-,19-,20+,24-;/m0./s1.

What are the key properties of methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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?

methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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 has a molecular weight of 558.62 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4S,9aS,9bR)-4-(4-butan-2-ylsulfanylphenyl)-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 is sourced from PubChem (CID 24978912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).