(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide

C16H22BrNO3 — CID 5821

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
SMILESBr.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C16H21NO3.BrH/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;1H
InChIKeyDWSGTFTVBLXELC-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.47
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide (PubChem CID 5821) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
PubChem CID5821
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
SMILESBr.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C16H21NO3.BrH/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;1H
InChIKeyDWSGTFTVBLXELC-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
CID 4979373
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
CID 67047641
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide (CID 5821) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide is Br.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide?
The InChIKey is DWSGTFTVBLXELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.BrH/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;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide has a molecular weight of 356.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide is sourced from PubChem (CID 5821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).