[(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

C23H28NO2+ — CID 57391663

IUPAC[(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILESC[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C23H28NO2/c1-24(15-14-18-8-4-2-5-9-18)20-12-13-21(24)17-22(16-20)26-23(25)19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3/q+1/t20-,21+,22?,24?
InChIKeySKNRIMBFFBIGKY-FPCVHMJOSA-N
MW350.48 g/mol
LogP4.23
Rot. Bonds5

About [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 57391663) has the molecular formula C23H28NO2+ and a molecular weight of 350.48 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID57391663
Molecular FormulaC23H28NO2+
Molecular Weight350.48 g/mol
Exact Mass350.21
IUPAC Name[(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILESC[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C23H28NO2/c1-24(15-14-18-8-4-2-5-9-18)20-12-13-21(24)17-22(16-20)26-23(25)19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3/q+1/t20-,21+,22?,24?
InChIKeySKNRIMBFFBIGKY-FPCVHMJOSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate with MolForge

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Related Compounds

Cocaine
CID 446220
Benzoylecgonine
CID 448223
(-)-Cocaine hydrochloride
CID 656832
Cocaethylene
CID 644006
Fenbutrazate
CID 20395
Tropanserin
CID 68600
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 2826
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 442997
Piperocaine
CID 10782
Piperocaine Hydrochloride
CID 10781
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
CID 2825

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate (CID 57391663) is [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate is C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is SKNRIMBFFBIGKY-FPCVHMJOSA-N. The full InChI is InChI=1S/C23H28NO2/c1-24(15-14-18-8-4-2-5-9-18)20-12-13-21(24)17-22(16-20)26-23(25)19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3/q+1/t20-,21+,22?,24?.
What are the key properties of [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 350.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 57391663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).