methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

C28H27F3N2O8 — CID 53312869

IUPACmethyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O6.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)32-2)11-3-4-12-28(26)22(20)16-7-5-15(6-8-16)17-9-10-18-19(13-17)34-14-33-18;3-2(4,5)1(6)7/h5-10,13,20-22H,3-4,11-12,14H2,1-2H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyAXUFCLHYVABZEN-FKHNWUCXSA-N
MW576.52 g/mol
LogP3.40
Rot. Bonds3

About methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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 53312869) has the molecular formula C28H27F3N2O8 and a molecular weight of 576.52 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312869
Molecular FormulaC28H27F3N2O8
Molecular Weight576.52 g/mol
Exact Mass576.17
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O6.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)32-2)11-3-4-12-28(26)22(20)16-7-5-15(6-8-16)17-9-10-18-19(13-17)34-14-33-18;3-2(4,5)1(6)7/h5-10,13,20-22H,3-4,11-12,14H2,1-2H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyAXUFCLHYVABZEN-FKHNWUCXSA-N
XLogP3.40
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 53.40
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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 53312869) is methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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 AXUFCLHYVABZEN-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H26N2O6.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)32-2)11-3-4-12-28(26)22(20)16-7-5-15(6-8-16)17-9-10-18-19(13-17)34-14-33-18;3-2(4,5)1(6)7/h5-10,13,20-22H,3-4,11-12,14H2,1-2H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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 576.52 g/mol, XLogP of 3.40, 3 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-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-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 53312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).