(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate

C16H22NO3+ — CID 4979373

IUPAC(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
SMILESC[NH+]1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1
InChIKeyZTVIKZXZYLEVOL-UHFFFAOYSA-O
MW276.36 g/mol
LogP0.47
Rot. Bonds3

About (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate

(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate (PubChem CID 4979373) has the molecular formula C16H22NO3+ and a molecular weight of 276.36 g/mol. Its IUPAC name is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
PubChem CID4979373
Molecular FormulaC16H22NO3+
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
SMILESC[NH+]1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1
InChIKeyZTVIKZXZYLEVOL-UHFFFAOYSA-O
XLogP0.47
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 5351566
[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate
CID 86294902
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
[(4R,6R)-1,2,2,6-tetramethylpiperidin-4-yl] (2R)-2-hydroxy-2-phenylacetate
CID 25021673
[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 1273221
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492910
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492912
[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate
CID 102503412

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate?
The IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate (CID 4979373) is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate.
What is the SMILES notation for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate?
The canonical SMILES for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate is C[NH+]1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.
What is the InChIKey of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate?
The InChIKey is ZTVIKZXZYLEVOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1.
What are the key properties of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate?
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate has a molecular weight of 276.36 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 4979373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).