[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate

C17H22ClN2O2+ — CID 15758749

IUPAC[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate
SMILESCC[N+]12C[C@H]3CN(C[C@@H](C1)C3OC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H22ClN2O2/c1-2-20-9-13-7-19(11-20)8-14(10-20)16(13)22-17(21)12-3-5-15(18)6-4-12/h3-6,13-14,16H,2,7-11H2,1H3/q+1/t13-,14+,16?,20?
InChIKeyDMVAEAFAZRXTPX-IUXSAEICSA-N
MW321.83 g/mol
LogP2.23
Rot. Bonds3

About [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate

[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate (PubChem CID 15758749) has the molecular formula C17H22ClN2O2+ and a molecular weight of 321.83 g/mol. Its IUPAC name is [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate
PubChem CID15758749
Molecular FormulaC17H22ClN2O2+
Molecular Weight321.83 g/mol
Exact Mass321.14
IUPAC Name[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate
SMILESCC[N+]12C[C@H]3CN(C[C@@H](C1)C3OC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H22ClN2O2/c1-2-20-9-13-7-19(11-20)8-14(10-20)16(13)22-17(21)12-3-5-15(18)6-4-12/h3-6,13-14,16H,2,7-11H2,1H3/q+1/t13-,14+,16?,20?
InChIKeyDMVAEAFAZRXTPX-IUXSAEICSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate with MolForge

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Related Compounds

(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
CID 14368004
(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate
CID 15127950
[(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
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 18504727
[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate
CID 140530356
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563688
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563732
[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919904

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate?
The IUPAC name of [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate (CID 15758749) is [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate?
The canonical SMILES for [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate is CC[N+]12C[C@H]3CN(C[C@@H](C1)C3OC(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate?
The InChIKey is DMVAEAFAZRXTPX-IUXSAEICSA-N. The full InChI is InChI=1S/C17H22ClN2O2/c1-2-20-9-13-7-19(11-20)8-14(10-20)16(13)22-17(21)12-3-5-15(18)6-4-12/h3-6,13-14,16H,2,7-11H2,1H3/q+1/t13-,14+,16?,20?.
What are the key properties of [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate?
[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate has a molecular weight of 321.83 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate is sourced from PubChem (CID 15758749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).