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

C13H15NO3 — CID 10609662

IUPACmethyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate
SMILESCOC(=O)c1ccoc1C1=CN2CCC1CC2
InChIInChI=1S/C13H15NO3/c1-16-13(15)10-4-7-17-12(10)11-8-14-5-2-9(11)3-6-14/h4,7-9H,2-3,5-6H2,1H3
InChIKeyVBPQNYMWBQALHS-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.13
Rot. Bonds2

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

methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate (PubChem CID 10609662) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate
PubChem CID10609662
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate
SMILESCOC(=O)c1ccoc1C1=CN2CCC1CC2
InChIInChI=1S/C13H15NO3/c1-16-13(15)10-4-7-17-12(10)11-8-14-5-2-9(11)3-6-14/h4,7-9H,2-3,5-6H2,1H3
InChIKeyVBPQNYMWBQALHS-UHFFFAOYSA-N
XLogP2.13
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate?
The IUPAC name of methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate (CID 10609662) is methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate.
What is the SMILES notation for methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate?
The canonical SMILES for methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate is COC(=O)c1ccoc1C1=CN2CCC1CC2.
What is the InChIKey of methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate?
The InChIKey is VBPQNYMWBQALHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-13(15)10-4-7-17-12(10)11-8-14-5-2-9(11)3-6-14/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate?
methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-carboxylate is sourced from PubChem (CID 10609662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).