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

C15H20N2O3 — CID 117096026

IUPAC5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
SMILESCN1C2CCC1CC(Oc1ccc(N)cc1C(=O)O)C2
InChIInChI=1S/C15H20N2O3/c1-17-10-3-4-11(17)8-12(7-10)20-14-5-2-9(16)6-13(14)15(18)19/h2,5-6,10-12H,3-4,7-8,16H2,1H3,(H,18,19)
InChIKeyCMTDIMLKGQHTEF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.97
Rot. Bonds3

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

5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid (PubChem CID 117096026) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
PubChem CID117096026
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
SMILESCN1C2CCC1CC(Oc1ccc(N)cc1C(=O)O)C2
InChIInChI=1S/C15H20N2O3/c1-17-10-3-4-11(17)8-12(7-10)20-14-5-2-9(16)6-13(14)15(18)19/h2,5-6,10-12H,3-4,7-8,16H2,1H3,(H,18,19)
InChIKeyCMTDIMLKGQHTEF-UHFFFAOYSA-N
XLogP1.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-2-methoxybenzoic acid
CID 13549244
2-(aminomethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]chromen-4-one;hydrochloride
CID 126484736
Benzoic acid, 5-amino-2-butoxy-
CID 26237
Benzoic acid, 5-amino-2-propoxy-
CID 26306
Benzoic acid, 5-amino-2-(pentyloxy)-
CID 26238
Benzoic acid, 5-amino-2-(heptyloxy)-
CID 26239
Benzoic acid, 5-amino-2-(octyloxy)-
CID 26240
Benzoic acid, 5-amino-2-(nonyloxy)-
CID 26241
Benzoic acid, 5-amino-2-(decyloxy)-
CID 26242
Benzoic acid, 5-amino-2-(hexyloxy)-
CID 26307
Benzoic acid, 5-amino-2-(3-piperidinopropoxy)-, ethyl ester, monohydrochloride
CID 57732
Benzamide, 2-(allyloxy)-5-amino-N,N-diethyl-, hydrochloride
CID 207690

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid?
The IUPAC name of 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid (CID 117096026) is 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid.
What is the SMILES notation for 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid?
The canonical SMILES for 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid is CN1C2CCC1CC(Oc1ccc(N)cc1C(=O)O)C2.
What is the InChIKey of 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid?
The InChIKey is CMTDIMLKGQHTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17-10-3-4-11(17)8-12(7-10)20-14-5-2-9(16)6-13(14)15(18)19/h2,5-6,10-12H,3-4,7-8,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid?
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid is sourced from PubChem (CID 117096026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).