methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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

C31H33F3N2O8 — CID 24981418

IUPACmethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N2O6.C2HF3O2/c1-5-30-26(33)23-24(27(30)34)29(28(35)37-4)14-6-7-15-31(29)25(23)20-12-13-21(22(16-20)36-3)19-10-8-18(9-11-19)17(2)32;3-2(4,5)1(6)7/h8-13,16,23-25H,5-7,14-15H2,1-4H3;(H,6,7)/t23-,24-,25+,29-;/m0./s1
InChIKeyCBPKHRCCLYVVQB-SDAMRJINSA-N
MW618.61 g/mol
LogP4.27
Rot. Bonds6

About methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 24981418) has the molecular formula C31H33F3N2O8 and a molecular weight of 618.61 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 Namemethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 CID24981418
Molecular FormulaC31H33F3N2O8
Molecular Weight618.61 g/mol
Exact Mass618.22
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N2O6.C2HF3O2/c1-5-30-26(33)23-24(27(30)34)29(28(35)37-4)14-6-7-15-31(29)25(23)20-12-13-21(22(16-20)36-3)19-10-8-18(9-11-19)17(2)32;3-2(4,5)1(6)7/h8-13,16,23-25H,5-7,14-15H2,1-4H3;(H,6,7)/t23-,24-,25+,29-;/m0./s1
InChIKeyCBPKHRCCLYVVQB-SDAMRJINSA-N
XLogP4.27
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 24981418) is methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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(-c4ccc(C(C)=O)cc4)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 (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 CBPKHRCCLYVVQB-SDAMRJINSA-N. The full InChI is InChI=1S/C29H32N2O6.C2HF3O2/c1-5-30-26(33)23-24(27(30)34)29(28(35)37-4)14-6-7-15-31(29)25(23)20-12-13-21(22(16-20)36-3)19-10-8-18(9-11-19)17(2)32;3-2(4,5)1(6)7/h8-13,16,23-25H,5-7,14-15H2,1-4H3;(H,6,7)/t23-,24-,25+,29-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 618.61 g/mol, XLogP of 4.27, 6 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)-4-[4-(4-acetylphenyl)-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 24981418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).