methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate

C15H20N2O2 — CID 43321974

IUPACmethyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
SMILESCOC(=O)c1ccccc1NC1CN2CCC1CC2
InChIInChI=1S/C15H20N2O2/c1-19-15(18)12-4-2-3-5-13(12)16-14-10-17-8-6-11(14)7-9-17/h2-5,11,14,16H,6-10H2,1H3
InChIKeyMXYMUPSRZSVELO-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.98
Rot. Bonds3

About methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate

methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate (PubChem CID 43321974) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
PubChem CID43321974
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
SMILESCOC(=O)c1ccccc1NC1CN2CCC1CC2
InChIInChI=1S/C15H20N2O2/c1-19-15(18)12-4-2-3-5-13(12)16-14-10-17-8-6-11(14)7-9-17/h2-5,11,14,16H,6-10H2,1H3
InChIKeyMXYMUPSRZSVELO-UHFFFAOYSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
methyl 2-(cyclopropylamino)benzoate
CID 83697867
N-(2-ethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121623
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
CID 107193254
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
The IUPAC name of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate (CID 43321974) is methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate.
What is the SMILES notation for methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
The canonical SMILES for methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate is COC(=O)c1ccccc1NC1CN2CCC1CC2.
What is the InChIKey of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
The InChIKey is MXYMUPSRZSVELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-15(18)12-4-2-3-5-13(12)16-14-10-17-8-6-11(14)7-9-17/h2-5,11,14,16H,6-10H2,1H3.
What are the key properties of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate has a molecular weight of 260.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate is sourced from PubChem (CID 43321974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).