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

C28H29F3N2O7 — CID 24981460

IUPACmethyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O5.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)14-4-5-15-28(26)22(20)18-8-6-16(7-9-18)17-10-12-19(32-2)13-11-17;3-2(4,5)1(6)7/h6-13,20-22H,4-5,14-15H2,1-3H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyZVBSGIHVUFJFQC-CPNWZACFSA-N
MW562.54 g/mol
LogP3.68
Rot. Bonds4

About methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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-methoxyphenyl)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 24981460) has the molecular formula C28H29F3N2O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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-methoxyphenyl)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 CID24981460
Molecular FormulaC28H29F3N2O7
Molecular Weight562.54 g/mol
Exact Mass562.19
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O5.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)14-4-5-15-28(26)22(20)18-8-6-16(7-9-18)17-10-12-19(32-2)13-11-17;3-2(4,5)1(6)7/h6-13,20-22H,4-5,14-15H2,1-3H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyZVBSGIHVUFJFQC-CPNWZACFSA-N
XLogP3.68
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 24981460) is methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)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 ZVBSGIHVUFJFQC-CPNWZACFSA-N. The full InChI is InChI=1S/C26H28N2O5.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)14-4-5-15-28(26)22(20)18-8-6-16(7-9-18)17-10-12-19(32-2)13-11-17;3-2(4,5)1(6)7/h6-13,20-22H,4-5,14-15H2,1-3H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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-methoxyphenyl)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 562.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)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 24981460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).