methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

C26H33F3N2O7S — CID 24978670

About methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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 24978670) has the molecular formula C26H33F3N2O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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: 24978670
• Molecular Formula: C26H33F3N2O7S
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.20
• IUPAC Name: methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N2O5S.C2HF3O2/c1-5-13-32-17-10-9-15(14-16(17)30-3)20-18-19(22(28)25(6-2)21(18)27)24(23(29)31-4)11-7-8-12-26(20)24;3-2(4,5)1(6)7/h9-10,14,18-20H,5-8,11-13H2,1-4H3;(H,6,7)/t18-,19-,20+,24-;/m0./s1
• InChIKey: HKYAEEMCOZBIIO-VFAVWJHWSA-N
• XLogP: 3.90
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24978670) is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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 HKYAEEMCOZBIIO-VFAVWJHWSA-N. The full InChI is InChI=1S/C24H32N2O5S.C2HF3O2/c1-5-13-32-17-10-9-15(14-16(17)30-3)20-18-19(22(28)25(6-2)21(18)27)24(23(29)31-4)11-7-8-12-26(20)24;3-2(4,5)1(6)7/h9-10,14,18-20H,5-8,11-13H2,1-4H3;(H,6,7)/t18-,19-,20+,24-;/m0./s1.

What are the key properties of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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 574.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-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 24978670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).