(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate

C17H22NO3+ — CID 3049458

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)C(=O)c1ccccc1)C2
InChIInChI=1S/C17H22NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1
InChIKeyNPTMONODFKTFDT-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.18
Rot. Bonds3

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate (PubChem CID 3049458) has the molecular formula C17H22NO3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
PubChem CID3049458
Molecular FormulaC17H22NO3+
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)C(=O)c1ccccc1)C2
InChIInChI=1S/C17H22NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1
InChIKeyNPTMONODFKTFDT-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
CID 762162
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate
CID 10857000
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate nitrate
CID 5860
(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 66604762
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide
CID 50909186
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
CID 117071026
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
CID 69446516
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 11626846
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 11676473

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate (CID 3049458) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate is C[N+]1(C)C2CCC1CC(OC(=O)C(=O)c1ccccc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate?
The InChIKey is NPTMONODFKTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate has a molecular weight of 288.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate is sourced from PubChem (CID 3049458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).