3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid

C14H18N2O3 — CID 117095842

IUPAC3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OC1CN2CCC1CC2
InChIInChI=1S/C14H18N2O3/c15-11-7-10(14(17)18)1-2-12(11)19-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8,15H2,(H,17,18)
InChIKeyBTOAHGZUAQZJLG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.44
Rot. Bonds3

About 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid

3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid (PubChem CID 117095842) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
PubChem CID117095842
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OC1CN2CCC1CC2
InChIInChI=1S/C14H18N2O3/c15-11-7-10(14(17)18)1-2-12(11)19-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8,15H2,(H,17,18)
InChIKeyBTOAHGZUAQZJLG-UHFFFAOYSA-N
XLogP1.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
The IUPAC name of 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid (CID 117095842) is 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
The canonical SMILES for 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid is Nc1cc(C(=O)O)ccc1OC1CN2CCC1CC2.
What is the InChIKey of 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
The InChIKey is BTOAHGZUAQZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-11-7-10(14(17)18)1-2-12(11)19-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8,15H2,(H,17,18).
What are the key properties of 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid is sourced from PubChem (CID 117095842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).