diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

C19H22F3NO4 — CID 162398914

IUPACdiethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccc(C(F)(F)F)cc2CN2CCCC21
InChIInChI=1S/C19H22F3NO4/c1-3-26-16(24)18(17(25)27-4-2)14-8-7-13(19(20,21)22)10-12(14)11-23-9-5-6-15(18)23/h7-8,10,15H,3-6,9,11H2,1-2H3
InChIKeyAGAFWIBNKZQOHQ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.05
Rot. Bonds4

About diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (PubChem CID 162398914) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
PubChem CID162398914
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Namediethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccc(C(F)(F)F)cc2CN2CCCC21
InChIInChI=1S/C19H22F3NO4/c1-3-26-16(24)18(17(25)27-4-2)14-8-7-13(19(20,21)22)10-12(14)11-23-9-5-6-15(18)23/h7-8,10,15H,3-6,9,11H2,1-2H3
InChIKeyAGAFWIBNKZQOHQ-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 142827077
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
CID 122203042
dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
CID 135011129
diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398913
Diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate
CID 162398916
diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398917
Diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate
CID 162398918
diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399830
diethyl 3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399831

Frequently Asked Questions

What is the IUPAC name of diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The IUPAC name of diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (CID 162398914) is diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.
What is the SMILES notation for diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The canonical SMILES for diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccc(C(F)(F)F)cc2CN2CCCC21.
What is the InChIKey of diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The InChIKey is AGAFWIBNKZQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-3-26-16(24)18(17(25)27-4-2)14-8-7-13(19(20,21)22)10-12(14)11-23-9-5-6-15(18)23/h7-8,10,15H,3-6,9,11H2,1-2H3.
What are the key properties of diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate has a molecular weight of 385.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is sourced from PubChem (CID 162398914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).