5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid

C13H17NO3 — CID 79084540

IUPAC5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CC2CCC1C2
InChIInChI=1S/C13H17NO3/c1-8(11-4-5-12(17-11)13(15)16)14-7-9-2-3-10(14)6-9/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyRUYRGNOUDUVKCI-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.52
Rot. Bonds3

About 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid

5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid (PubChem CID 79084540) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid
PubChem CID79084540
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CC2CCC1C2
InChIInChI=1S/C13H17NO3/c1-8(11-4-5-12(17-11)13(15)16)14-7-9-2-3-10(14)6-9/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyRUYRGNOUDUVKCI-UHFFFAOYSA-N
XLogP2.52
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid (CID 79084540) is 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N1CC2CCC1C2.
What is the InChIKey of 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is RUYRGNOUDUVKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(11-4-5-12(17-11)13(15)16)14-7-9-2-3-10(14)6-9/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid?
5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).