3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C15H20N2O3 — CID 60993873

IUPAC3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCOc1ccccc1NC1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C15H20N2O3/c1-20-13-5-3-2-4-12(13)16-15(14(18)19)10-17-8-6-11(15)7-9-17/h2-5,11,16H,6-10H2,1H3,(H,18,19)
InChIKeyUXCKTDBZFJQXMB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.66
Rot. Bonds4

About 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid

3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 60993873) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID60993873
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCOc1ccccc1NC1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C15H20N2O3/c1-20-13-5-3-2-4-12(13)16-15(14(18)19)10-17-8-6-11(15)7-9-17/h2-5,11,16H,6-10H2,1H3,(H,18,19)
InChIKeyUXCKTDBZFJQXMB-UHFFFAOYSA-N
XLogP1.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 61001500
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992560
4-(aminomethyl)-N-(2-methoxyphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105365215
[1-cyclopropyl-3-(2-methoxyanilino)pyrrolidin-3-yl]methanol
CID 62975143
1-(2-methoxyanilino)-4-propylcyclohexane-1-carboxylic acid
CID 60994309
methyl 1-(2-methoxyanilino)cyclopropane-1-carboxylate
CID 103439505
3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid
CID 79950602
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
1-acetyl-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 6468496
1-(2-methoxyanilino)cyclobutane-1-carboxamide
CID 60996883
N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
methyl 1-(2-methoxyanilino)cyclohexane-1-carboxylate
CID 54890268

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 60993873) is 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is COc1ccccc1NC1(C(=O)O)CN2CCC1CC2.
What is the InChIKey of 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is UXCKTDBZFJQXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-13-5-3-2-4-12(13)16-15(14(18)19)10-17-8-6-11(15)7-9-17/h2-5,11,16H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 60993873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).