5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid

C14H18N2O3 — CID 63768627

IUPAC5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESNc1ccc(N2C3CCC2CC(O)C3)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c15-8-1-4-13(12(5-8)14(18)19)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-11,17H,2-3,6-7,15H2,(H,18,19)
InChIKeyYWHBSYHPXJPDCS-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.46
Rot. Bonds2

About 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid

5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (PubChem CID 63768627) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
PubChem CID63768627
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESNc1ccc(N2C3CCC2CC(O)C3)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c15-8-1-4-13(12(5-8)14(18)19)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-11,17H,2-3,6-7,15H2,(H,18,19)
InChIKeyYWHBSYHPXJPDCS-UHFFFAOYSA-N
XLogP1.46
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63762917
5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 103551350
4-amino-3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzamide
CID 55235657
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-2-(2-oxopiperidin-1-yl)benzoic acid
CID 63116213
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carboxylic acid
CID 55237033
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026
5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
CID 76952523
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 63768627) is 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is Nc1ccc(N2C3CCC2CC(O)C3)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The InChIKey is YWHBSYHPXJPDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-8-1-4-13(12(5-8)14(18)19)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-11,17H,2-3,6-7,15H2,(H,18,19).
What are the key properties of 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is sourced from PubChem (CID 63768627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).