9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate

C25H26F3NO7 — CID 71560636

IUPAC9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(C(F)(F)F)cc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C25H26F3NO7/c1-4-36-23(33)24-11-14-9-17(30)10-15(14)12-29(24)20(13-5-7-16(8-6-13)25(26,27)28)18(21(31)34-2)19(24)22(32)35-3/h5-8,10,14,18-20H,4,9,11-12H2,1-3H3/t14-,18-,19-,20-,24-/m1/s1
InChIKeyHYINKKJGWDYJGB-QQPMNZIESA-N
MW509.48 g/mol
LogP2.86
Rot. Bonds5

About 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate (PubChem CID 71560636) has the molecular formula C25H26F3NO7 and a molecular weight of 509.48 g/mol. Its IUPAC name is 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate.

Molecular Properties

Compound Name9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
PubChem CID71560636
Molecular FormulaC25H26F3NO7
Molecular Weight509.48 g/mol
Exact Mass509.17
IUPAC Name9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(C(F)(F)F)cc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C25H26F3NO7/c1-4-36-23(33)24-11-14-9-17(30)10-15(14)12-29(24)20(13-5-7-16(8-6-13)25(26,27)28)18(21(31)34-2)19(24)22(32)35-3/h5-8,10,14,18-20H,4,9,11-12H2,1-3H3/t14-,18-,19-,20-,24-/m1/s1
InChIKeyHYINKKJGWDYJGB-QQPMNZIESA-N
XLogP2.86
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135006217
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560637
trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
CID 132539314
methyl (3aS,4S,9aR,9bR)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
CID 134845954
methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
CID 134845955
8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
CID 134846111
dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134864068
dimethyl (4S,7S,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134864069
dimethyl (4S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134865465
triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate
CID 134865523

Frequently Asked Questions

What is the IUPAC name of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The IUPAC name of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate (CID 71560636) is 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate.
What is the SMILES notation for 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The canonical SMILES for 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate is CCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(C(F)(F)F)cc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC.
What is the InChIKey of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The InChIKey is HYINKKJGWDYJGB-QQPMNZIESA-N. The full InChI is InChI=1S/C25H26F3NO7/c1-4-36-23(33)24-11-14-9-17(30)10-15(14)12-29(24)20(13-5-7-16(8-6-13)25(26,27)28)18(21(31)34-2)19(24)22(32)35-3/h5-8,10,14,18-20H,4,9,11-12H2,1-3H3/t14-,18-,19-,20-,24-/m1/s1.
What are the key properties of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate has a molecular weight of 509.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate is sourced from PubChem (CID 71560636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).