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

C15H20ClN3O2 — CID 107193254

IUPACmethyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NC1CN2CCC1CC2
InChIInChI=1S/C15H20ClN3O2/c1-21-15(20)11-6-10(17)7-12(16)14(11)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13,18H,2-5,8,17H2,1H3
InChIKeyDAZOUZKNOWGESC-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.21
Rot. Bonds3

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

methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate (PubChem CID 107193254) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
PubChem CID107193254
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Namemethyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NC1CN2CCC1CC2
InChIInChI=1S/C15H20ClN3O2/c1-21-15(20)11-6-10(17)7-12(16)14(11)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13,18H,2-5,8,17H2,1H3
InChIKeyDAZOUZKNOWGESC-UHFFFAOYSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate with MolForge

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Related Compounds

methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
CID 107196102
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
methyl 5-amino-3-chloro-2-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoate
CID 107196244
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate
CID 107196169
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
CID 106259055
5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 107195984

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate?
The IUPAC name of methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate (CID 107193254) is methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate.
What is the SMILES notation for methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate?
The canonical SMILES for methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate is COC(=O)c1cc(N)cc(Cl)c1NC1CN2CCC1CC2.
What is the InChIKey of methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate?
The InChIKey is DAZOUZKNOWGESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-21-15(20)11-6-10(17)7-12(16)14(11)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13,18H,2-5,8,17H2,1H3.
What are the key properties of methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate?
methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate has a molecular weight of 309.80 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate is sourced from PubChem (CID 107193254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).