propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate

C17H21NO2 — CID 44585193

IUPACpropan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(C2=CN3CCC2CC3)cc1
InChIInChI=1S/C17H21NO2/c1-12(2)20-17(19)15-5-3-13(4-6-15)16-11-18-9-7-14(16)8-10-18/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyCZOPPYRFYUBYDM-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.32
Rot. Bonds3

About propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate

propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate (PubChem CID 44585193) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
PubChem CID44585193
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namepropan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(C2=CN3CCC2CC3)cc1
InChIInChI=1S/C17H21NO2/c1-12(2)20-17(19)15-5-3-13(4-6-15)16-11-18-9-7-14(16)8-10-18/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyCZOPPYRFYUBYDM-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate?
The IUPAC name of propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate (CID 44585193) is propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate?
The canonical SMILES for propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate is CC(C)OC(=O)c1ccc(C2=CN3CCC2CC3)cc1.
What is the InChIKey of propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate?
The InChIKey is CZOPPYRFYUBYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)20-17(19)15-5-3-13(4-6-15)16-11-18-9-7-14(16)8-10-18/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate?
propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate has a molecular weight of 271.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate is sourced from PubChem (CID 44585193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).