2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide

C10H18BrNO3 — CID 21144288

IUPAC2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide
SMILESC[N+]1(CC(=O)O)C2CCC1CC(O)C2.[Br-]
InChIInChI=1S/C10H17NO3.BrH/c1-11(6-10(13)14)7-2-3-8(11)5-9(12)4-7;/h7-9,12H,2-6H2,1H3;1H
InChIKeyYQYCHIWRCPDMSX-UHFFFAOYSA-N
MW280.16 g/mol
LogP-2.79
Rot. Bonds2

About 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide

2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide (PubChem CID 21144288) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide
PubChem CID21144288
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Name2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide
SMILESC[N+]1(CC(=O)O)C2CCC1CC(O)C2.[Br-]
InChIInChI=1S/C10H17NO3.BrH/c1-11(6-10(13)14)7-2-3-8(11)5-9(12)4-7;/h7-9,12H,2-6H2,1H3;1H
InChIKeyYQYCHIWRCPDMSX-UHFFFAOYSA-N
XLogP-2.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate
CID 98575485
(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98575483
(1S,5R)-8-[8-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]octyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 100917111
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride
CID 138397452
8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
CID 88829532
3-hydroxy-2-methylcyclopentane-1-carboxylic acid
CID 55301199
bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
CID 70248010
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
CID 546923
2-[cyclopropyl-(2-methylcyclopropanecarbonyl)amino]acetic acid
CID 60825503
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
CID 19958331
cyclopropanol;2-methylpropanoic acid
CID 174792699

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide?
The IUPAC name of 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide (CID 21144288) is 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide.
What is the SMILES notation for 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide?
The canonical SMILES for 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide is C[N+]1(CC(=O)O)C2CCC1CC(O)C2.[Br-].
What is the InChIKey of 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide?
The InChIKey is YQYCHIWRCPDMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3.BrH/c1-11(6-10(13)14)7-2-3-8(11)5-9(12)4-7;/h7-9,12H,2-6H2,1H3;1H.
What are the key properties of 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide?
2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide has a molecular weight of 280.16 g/mol, XLogP of -2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide is sourced from PubChem (CID 21144288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).