methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate

C15H21N3O2 — CID 61307614

IUPACmethyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
SMILESCOC(=O)c1cc(NC2CN3CCC2CC3)ccc1N
InChIInChI=1S/C15H21N3O2/c1-20-15(19)12-8-11(2-3-13(12)16)17-14-9-18-6-4-10(14)5-7-18/h2-3,8,10,14,17H,4-7,9,16H2,1H3
InChIKeyNUQGXUPBGVEJCT-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.56
Rot. Bonds3

About methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate

methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate (PubChem CID 61307614) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
PubChem CID61307614
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namemethyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
SMILESCOC(=O)c1cc(NC2CN3CCC2CC3)ccc1N
InChIInChI=1S/C15H21N3O2/c1-20-15(19)12-8-11(2-3-13(12)16)17-14-9-18-6-4-10(14)5-7-18/h2-3,8,10,14,17H,4-7,9,16H2,1H3
InChIKeyNUQGXUPBGVEJCT-UHFFFAOYSA-N
XLogP1.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
CID 107193254
methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate
CID 64731768
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate
CID 43222452
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 61465111

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
The IUPAC name of methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate (CID 61307614) is methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate is COC(=O)c1cc(NC2CN3CCC2CC3)ccc1N.
What is the InChIKey of methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
The InChIKey is NUQGXUPBGVEJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-20-15(19)12-8-11(2-3-13(12)16)17-14-9-18-6-4-10(14)5-7-18/h2-3,8,10,14,17H,4-7,9,16H2,1H3.
What are the key properties of methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate?
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate has a molecular weight of 275.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate is sourced from PubChem (CID 61307614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).