[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate

C15H17Cl2NO2 — CID 13293303

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C15H17Cl2NO2/c1-18-10-3-4-11(18)8-12(7-10)20-15(19)13-5-2-9(16)6-14(13)17/h2,5-6,10-12H,3-4,7-8H2,1H3/t10-,11+,12?
InChIKeyDOEWFFMHBXNGPS-FOSCPWQOSA-N
MW314.21 g/mol
LogP3.78
Rot. Bonds2

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate (PubChem CID 13293303) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
PubChem CID13293303
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C15H17Cl2NO2/c1-18-10-3-4-11(18)8-12(7-10)20-15(19)13-5-2-9(16)6-14(13)17/h2,5-6,10-12H,3-4,7-8H2,1H3/t10-,11+,12?
InChIKeyDOEWFFMHBXNGPS-FOSCPWQOSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate with MolForge

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Related Compounds

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride
CID 131882601
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
CID 6328639
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 14719859
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-hydroxy-1H-indole-3-carboxylate
CID 154699579
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1H-indole-3-carboxylate
CID 14578818
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] thiophene-2-carboxylate
CID 46226661
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
CID 10473293

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate (CID 13293303) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate?
The InChIKey is DOEWFFMHBXNGPS-FOSCPWQOSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c1-18-10-3-4-11(18)8-12(7-10)20-15(19)13-5-2-9(16)6-14(13)17/h2,5-6,10-12H,3-4,7-8H2,1H3/t10-,11+,12?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate has a molecular weight of 314.21 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 13293303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).