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

C25H31F3N2O6S — CID 24982783

About methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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-1,3-dioxo-4-(4-propylsulfanylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24982783) has the molecular formula C25H31F3N2O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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-1,3-dioxo-4-(4-propylsulfanylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 24982783
• Molecular Formula: C25H31F3N2O6S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.19
• IUPAC Name: methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N2O4S.C2HF3O2/c1-4-14-30-16-10-8-15(9-11-16)19-17-18(21(27)24(5-2)20(17)26)23(22(28)29-3)12-6-7-13-25(19)23;3-2(4,5)1(6)7/h8-11,17-19H,4-7,12-14H2,1-3H3;(H,6,7)/t17-,18-,19+,23-;/m0./s1
• InChIKey: RJYAGZQXNCSLAB-OWMDVXATSA-N
• XLogP: 3.90
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.90
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)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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-1,3-dioxo-4-(4-propylsulfanylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24982783) is methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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-1,3-dioxo-4-(4-propylsulfanylphenyl)-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-1,3-dioxo-4-(4-propylsulfanylphenyl)-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)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is RJYAGZQXNCSLAB-OWMDVXATSA-N. The full InChI is InChI=1S/C23H30N2O4S.C2HF3O2/c1-4-14-30-16-10-8-15(9-11-16)19-17-18(21(27)24(5-2)20(17)26)23(22(28)29-3)12-6-7-13-25(19)23;3-2(4,5)1(6)7/h8-11,17-19H,4-7,12-14H2,1-3H3;(H,6,7)/t17-,18-,19+,23-;/m0./s1.

What are the key properties of methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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-1,3-dioxo-4-(4-propylsulfanylphenyl)-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 544.59 g/mol, XLogP of 3.90, 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)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-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 24982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).