1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate

C15H20N2O2 — CID 122488355

IUPAC1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
SMILES[11CH3]Nc1cccc(C(=O)OC2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N2O2/c1-16-13-4-2-3-12(9-13)15(18)19-14-10-17-7-5-11(14)6-8-17/h2-4,9,11,14,16H,5-8,10H2,1H3/i1-1
InChIKeySBJKLBJJLRBSNZ-BJUDXGSMSA-N
MW259.34 g/mol
LogP1.98
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate

1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate (PubChem CID 122488355) has the molecular formula C15H20N2O2 and a molecular weight of 259.34 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
PubChem CID122488355
Molecular FormulaC15H20N2O2
Molecular Weight259.34 g/mol
Exact Mass259.16
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
SMILES[11CH3]Nc1cccc(C(=O)OC2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N2O2/c1-16-13-4-2-3-12(9-13)15(18)19-14-10-17-7-5-11(14)6-8-17/h2-4,9,11,14,16H,5-8,10H2,1H3/i1-1
InChIKeySBJKLBJJLRBSNZ-BJUDXGSMSA-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 ≤ 500259.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848
1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
CID 3900634
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
CID 134280005
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101
methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193352
1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
CID 175105008
1-azabicyclo[2.2.2]octan-3-yl 4-methoxyquinoline-2-carboxylate
CID 10320372
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 850956
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate (CID 122488355) is 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate is [11CH3]Nc1cccc(C(=O)OC2CN3CCC2CC3)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate?
The InChIKey is SBJKLBJJLRBSNZ-BJUDXGSMSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-16-13-4-2-3-12(9-13)15(18)19-14-10-17-7-5-11(14)6-8-17/h2-4,9,11,14,16H,5-8,10H2,1H3/i1-1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate?
1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate has a molecular weight of 259.34 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 1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate is sourced from PubChem (CID 122488355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).