bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate

C16H19NO4 — CID 70542435

IUPACbis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate
SMILESC=CCOC(=O)c1ccn2c1C(C(=O)OCC=C)CCC2
InChIInChI=1S/C16H19NO4/c1-3-10-20-15(18)12-6-5-8-17-9-7-13(14(12)17)16(19)21-11-4-2/h3-4,7,9,12H,1-2,5-6,8,10-11H2
InChIKeyCRUHYSBXSHRWNH-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.44
Rot. Bonds6

About bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate

bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate (PubChem CID 70542435) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate
PubChem CID70542435
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate
SMILESC=CCOC(=O)c1ccn2c1C(C(=O)OCC=C)CCC2
InChIInChI=1S/C16H19NO4/c1-3-10-20-15(18)12-6-5-8-17-9-7-13(14(12)17)16(19)21-11-4-2/h3-4,7,9,12H,1-2,5-6,8,10-11H2
InChIKeyCRUHYSBXSHRWNH-UHFFFAOYSA-N
XLogP2.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate (CID 70542435) is bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate is C=CCOC(=O)c1ccn2c1C(C(=O)OCC=C)CCC2.
What is the InChIKey of bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate?
The InChIKey is CRUHYSBXSHRWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-10-20-15(18)12-6-5-8-17-9-7-13(14(12)17)16(19)21-11-4-2/h3-4,7,9,12H,1-2,5-6,8,10-11H2.
What are the key properties of bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate?
bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 5,6,7,8-tetrahydroindolizine-1,8-dicarboxylate is sourced from PubChem (CID 70542435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).