[(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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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
CID 67527051
(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
CID 64746500
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;methane;sulfane
CID 158853934
4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate
CID 159136551
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
4-amino-5-chloro-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
1-azabicyclo[2.2.2]octan-3-yl 4-methoxyquinoline-2-carboxylate
CID 10320372
oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
CID 61238863
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007

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).