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

C27H26F4N2O6 — CID 24981464

IUPACmethyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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(-c3ccc(F)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O4.C2HF3O2/c1-27-22(29)19-20(23(27)30)25(24(31)32-2)13-3-4-14-28(25)21(19)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16;3-2(4,5)1(6)7/h5-12,19-21H,3-4,13-14H2,1-2H3;(H,6,7)/t19-,20-,21-,25+;/m1./s1
InChIKeyRDEFIXBEAVMDIQ-BJWSJTOGSA-N
MW550.51 g/mol
LogP3.81
Rot. Bonds3

About methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 24981464) has the molecular formula C27H26F4N2O6 and a molecular weight of 550.51 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 CID24981464
Molecular FormulaC27H26F4N2O6
Molecular Weight550.51 g/mol
Exact Mass550.17
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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(-c3ccc(F)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O4.C2HF3O2/c1-27-22(29)19-20(23(27)30)25(24(31)32-2)13-3-4-14-28(25)21(19)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16;3-2(4,5)1(6)7/h5-12,19-21H,3-4,13-14H2,1-2H3;(H,6,7)/t19-,20-,21-,25+;/m1./s1
InChIKeyRDEFIXBEAVMDIQ-BJWSJTOGSA-N
XLogP3.81
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 24981464) is methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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(-c3ccc(F)cc3)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 RDEFIXBEAVMDIQ-BJWSJTOGSA-N. The full InChI is InChI=1S/C25H25FN2O4.C2HF3O2/c1-27-22(29)19-20(23(27)30)25(24(31)32-2)13-3-4-14-28(25)21(19)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16;3-2(4,5)1(6)7/h5-12,19-21H,3-4,13-14H2,1-2H3;(H,6,7)/t19-,20-,21-,25+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 550.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)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 24981464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).