[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate

C15H19ClN2O3 — CID 10757374

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H19ClN2O3/c1-20-13-7-12(17)11(16)6-10(13)15(19)21-14-8-18-4-2-9(14)3-5-18/h6-7,9,14H,2-5,8,17H2,1H3/t14-/m0/s1
InChIKeyHBNLYLTXNASDDE-AWEZNQCLSA-N
MW310.78 g/mol
LogP2.18
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10757374) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10757374
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H19ClN2O3/c1-20-13-7-12(17)11(16)6-10(13)15(19)21-14-8-18-4-2-9(14)3-5-18/h6-7,9,14H,2-5,8,17H2,1H3/t14-/m0/s1
InChIKeyHBNLYLTXNASDDE-AWEZNQCLSA-N
XLogP2.18
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate (CID 10757374) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is HBNLYLTXNASDDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-20-13-7-12(17)11(16)6-10(13)15(19)21-14-8-18-4-2-9(14)3-5-18/h6-7,9,14H,2-5,8,17H2,1H3/t14-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 310.78 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10757374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).