diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate

C20H27NO4 — CID 154723138

IUPACdiethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C(c2ccccc2)N2CCCCC12
InChIInChI=1S/C20H27NO4/c1-3-24-19(22)16-15-12-8-9-13-21(15)18(14-10-6-5-7-11-14)17(16)20(23)25-4-2/h5-7,10-11,15-18H,3-4,8-9,12-13H2,1-2H3
InChIKeyYMLSTYDPIKQSNB-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.95
Rot. Bonds5

About diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate

diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate (PubChem CID 154723138) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
PubChem CID154723138
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namediethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C(c2ccccc2)N2CCCCC12
InChIInChI=1S/C20H27NO4/c1-3-24-19(22)16-15-12-8-9-13-21(15)18(14-10-6-5-7-11-14)17(16)20(23)25-4-2/h5-7,10-11,15-18H,3-4,8-9,12-13H2,1-2H3
InChIKeyYMLSTYDPIKQSNB-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Butaverine
CID 189889
8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 8-methyl-2-phenyl-, methyl ester, (1R-(exo,exo))-
CID 3052048
methyl (2R,3R,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 13021204
methyl (2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679921
methyl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679922
methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679923
methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679924
propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679928
methyl (1R,2S,3R,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679936
methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679937
methyl (1R,2R,3S,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90680155
ethyl (7S,8R,8aS)-7-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738588

Frequently Asked Questions

What is the IUPAC name of diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate?
The IUPAC name of diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate (CID 154723138) is diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate is CCOC(=O)C1C(C(=O)OCC)C(c2ccccc2)N2CCCCC12.
What is the InChIKey of diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate?
The InChIKey is YMLSTYDPIKQSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-19(22)16-15-12-8-9-13-21(15)18(14-10-6-5-7-11-14)17(16)20(23)25-4-2/h5-7,10-11,15-18H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate?
diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate is sourced from PubChem (CID 154723138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).