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

C14H23NO4 — CID 154722923

IUPACdiethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)N2CCCCC12
InChIInChI=1S/C14H23NO4/c1-3-18-13(16)10-9-12(14(17)19-4-2)15-8-6-5-7-11(10)15/h10-12H,3-9H2,1-2H3
InChIKeyDPVIBZGQEQPKTA-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.36
Rot. Bonds4

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

diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate (PubChem CID 154722923) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate
PubChem CID154722923
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namediethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)N2CCCCC12
InChIInChI=1S/C14H23NO4/c1-3-18-13(16)10-9-12(14(17)19-4-2)15-8-6-5-7-11(10)15/h10-12H,3-9H2,1-2H3
InChIKeyDPVIBZGQEQPKTA-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate (CID 154722923) is diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate is CCOC(=O)C1CC(C(=O)OCC)N2CCCCC12.
What is the InChIKey of diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate?
The InChIKey is DPVIBZGQEQPKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-18-13(16)10-9-12(14(17)19-4-2)15-8-6-5-7-11(10)15/h10-12H,3-9H2,1-2H3.
What are the key properties of diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate?
diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate is sourced from PubChem (CID 154722923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).