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

C17H24BrNO3 — CID 6646

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-]
InChIInChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyFUFVKLQESJNNAN-UHFFFAOYSA-M
MW370.29 g/mol
LogP-0.96
Rot. Bonds3

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

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide (PubChem CID 6646) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide
PubChem CID6646
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-]
InChIInChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyFUFVKLQESJNNAN-UHFFFAOYSA-M
XLogP-0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
Glycopyrrolate
CID 11693
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
Trospium chloride
CID 5284631
1-Hyoscyamine
CID 64692
Spiro(8-azoniabicyclo(3.2.1)octane-8,1'-pyrrolidinium), 3-hydroxy-, chloride, benzilate
CID 107979
((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Glycopyrronium
CID 3494
Ipratropium bromide
CID 11553369
C25H30ClNO3
CID 24804376

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide (CID 6646) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide is C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide?
The InChIKey is FUFVKLQESJNNAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide has a molecular weight of 370.29 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 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-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 6646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).