[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate

C21H30NO2+ — CID 762162

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1(c3ccccc3)CCCC1)C2
InChIInChI=1S/C21H30NO2/c1-22(2)17-10-11-18(22)15-19(14-17)24-20(23)21(12-6-7-13-21)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/q+1/t17-,18+,19?
InChIKeyIOFDNVXRSUAVQX-DFNIBXOVSA-N
MW328.48 g/mol
LogP3.81
Rot. Bonds3

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 762162) has the molecular formula C21H30NO2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
PubChem CID762162
Molecular FormulaC21H30NO2+
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1(c3ccccc3)CCCC1)C2
InChIInChI=1S/C21H30NO2/c1-22(2)17-10-11-18(22)15-19(14-17)24-20(23)21(12-6-7-13-21)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/q+1/t17-,18+,19?
InChIKeyIOFDNVXRSUAVQX-DFNIBXOVSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate with MolForge

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Related Compounds

cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
CID 24987734
(1-methylpyrrolidin-3-yl) 1-phenylcyclopentane-1-carboxylate
CID 46213454
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate
CID 90705729
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
CID 124776084
[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70807097
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
CID 71101482
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523
1-O-[(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-O-[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (1R,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
CID 124894508
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate (CID 762162) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1(c3ccccc3)CCCC1)C2.
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is IOFDNVXRSUAVQX-DFNIBXOVSA-N. The full InChI is InChI=1S/C21H30NO2/c1-22(2)17-10-11-18(22)15-19(14-17)24-20(23)21(12-6-7-13-21)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/q+1/t17-,18+,19?.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 328.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 762162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).