diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

C20H27NO4 — CID 162399834

IUPACdiethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CC)CN2CCc3ccccc3[C@H]21
InChIInChI=1S/C20H27NO4/c1-4-15-13-21-12-11-14-9-7-8-10-16(14)17(21)20(15,18(22)24-5-2)19(23)25-6-3/h7-10,15,17H,4-6,11-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyWKFPUUNUYIDVAG-WBVHZDCISA-N
MW345.44 g/mol
LogP2.74
Rot. Bonds5

About diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (PubChem CID 162399834) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
PubChem CID162399834
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namediethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CC)CN2CCc3ccccc3[C@H]21
InChIInChI=1S/C20H27NO4/c1-4-15-13-21-12-11-14-9-7-8-10-16(14)17(21)20(15,18(22)24-5-2)19(23)25-6-3/h7-10,15,17H,4-6,11-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyWKFPUUNUYIDVAG-WBVHZDCISA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 122177934
3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
CID 135002097
3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
CID 135003603
diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
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
Tht-4 (DR. pinedo)
CID 332027
dimethyl (2R,4Z)-4-benzylidene-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 12083789
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
Dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
CID 25198744
diethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 49766079

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The IUPAC name of diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (CID 162399834) is diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](CC)CN2CCc3ccccc3[C@H]21.
What is the InChIKey of diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The InChIKey is WKFPUUNUYIDVAG-WBVHZDCISA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-15-13-21-12-11-14-9-7-8-10-16(14)17(21)20(15,18(22)24-5-2)19(23)25-6-3/h7-10,15,17H,4-6,11-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is sourced from PubChem (CID 162399834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).