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

C19H19NO3 — CID 10757263

IUPACmethyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1
InChIInChI=1S/C19H19NO3/c1-22-19(21)15-4-2-13(3-5-15)16-8-11-23-18(16)17-12-20-9-6-14(17)7-10-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3
InChIKeyNEQYHZCZFMESJN-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.80
Rot. Bonds3

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

methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate (PubChem CID 10757263) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate
PubChem CID10757263
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1
InChIInChI=1S/C19H19NO3/c1-22-19(21)15-4-2-13(3-5-15)16-8-11-23-18(16)17-12-20-9-6-14(17)7-10-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3
InChIKeyNEQYHZCZFMESJN-UHFFFAOYSA-N
XLogP3.80
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate?
The IUPAC name of methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate (CID 10757263) is methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate is COC(=O)c1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1.
What is the InChIKey of methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate?
The InChIKey is NEQYHZCZFMESJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-19(21)15-4-2-13(3-5-15)16-8-11-23-18(16)17-12-20-9-6-14(17)7-10-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3.
What are the key properties of methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate?
methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate is sourced from PubChem (CID 10757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).