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

C28H28F4N2O6 — CID 24982713

IUPACmethyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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(F)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27FN2O4.C2HF3O2/c1-3-28-23(30)20-21(24(28)31)26(25(32)33-2)14-4-5-15-29(26)22(20)18-8-6-16(7-9-18)17-10-12-19(27)13-11-17;3-2(4,5)1(6)7/h6-13,20-22H,3-5,14-15H2,1-2H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyCDQMRBPPUQYZEL-FKHNWUCXSA-N
MW564.53 g/mol
LogP4.20
Rot. Bonds4

About methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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 24982713) has the molecular formula C28H28F4N2O6 and a molecular weight of 564.53 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24982713
Molecular FormulaC28H28F4N2O6
Molecular Weight564.53 g/mol
Exact Mass564.19
IUPAC Namemethyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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(F)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27FN2O4.C2HF3O2/c1-3-28-23(30)20-21(24(28)31)26(25(32)33-2)14-4-5-15-29(26)22(20)18-8-6-16(7-9-18)17-10-12-19(27)13-11-17;3-2(4,5)1(6)7/h6-13,20-22H,3-5,14-15H2,1-2H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyCDQMRBPPUQYZEL-FKHNWUCXSA-N
XLogP4.20
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24982713) is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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(F)cc4)cc3)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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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 CDQMRBPPUQYZEL-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H27FN2O4.C2HF3O2/c1-3-28-23(30)20-21(24(28)31)26(25(32)33-2)14-4-5-15-29(26)22(20)18-8-6-16(7-9-18)17-10-12-19(27)13-11-17;3-2(4,5)1(6)7/h6-13,20-22H,3-5,14-15H2,1-2H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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 564.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-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 24982713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).