methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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

C29H37F3N2O7S — CID 24981434

About methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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

methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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 (PubChem CID 24981434) has the molecular formula C29H37F3N2O7S and a molecular weight of 614.68 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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.

Molecular Properties

• Compound Name: methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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
• PubChem CID: 24981434
• Molecular Formula: C29H37F3N2O7S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.23
• IUPAC Name: methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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
• SMILES: CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36N2O5S.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)14-8-9-15-29(27)23(21)17-12-13-20(19(16-17)33-2)35-18-10-6-5-7-11-18;3-2(4,5)1(6)7/h12-13,16,18,21-23H,4-11,14-15H2,1-3H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1
• InChIKey: RIKPLOCWDDQRKA-XYDQHSOESA-N
• XLogP: 4.83
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.83
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 (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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?

The IUPAC name of methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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 24981434) is methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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.

What is the SMILES notation for methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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?

The canonical SMILES for methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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 is CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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?

The InChIKey is RIKPLOCWDDQRKA-XYDQHSOESA-N. The full InChI is InChI=1S/C27H36N2O5S.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)14-8-9-15-29(27)23(21)17-12-13-20(19(16-17)33-2)35-18-10-6-5-7-11-18;3-2(4,5)1(6)7/h12-13,16,18,21-23H,4-11,14-15H2,1-3H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1.

What are the key properties of methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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?

methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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 has a molecular weight of 614.68 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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 is sourced from PubChem (CID 24981434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).