5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid

C14H20N2O3 — CID 103235385

IUPAC5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
SMILESCC(NC1CN2CCC1CC2)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H20N2O3/c1-9(12-2-3-13(19-12)14(17)18)15-11-8-16-6-4-10(11)5-7-16/h2-3,9-11,15H,4-8H2,1H3,(H,17,18)
InChIKeyVUGUILSQPWZKCG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.72
Rot. Bonds4

About 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid

5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid (PubChem CID 103235385) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
PubChem CID103235385
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
SMILESCC(NC1CN2CCC1CC2)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H20N2O3/c1-9(12-2-3-13(19-12)14(17)18)15-11-8-16-6-4-10(11)5-7-16/h2-3,9-11,15H,4-8H2,1H3,(H,17,18)
InChIKeyVUGUILSQPWZKCG-UHFFFAOYSA-N
XLogP1.72
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid (CID 103235385) is 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid is CC(NC1CN2CCC1CC2)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid?
The InChIKey is VUGUILSQPWZKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(12-2-3-13(19-12)14(17)18)15-11-8-16-6-4-10(11)5-7-16/h2-3,9-11,15H,4-8H2,1H3,(H,17,18).
What are the key properties of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid?
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103235385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).