[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium

C7H15ClNO2+ — CID 102394239

IUPAC[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](O)CC(=O)Cl
InChIInChI=1S/C7H15ClNO2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3/q+1/t6-/m1/s1
InChIKeyRIOKJRIOQYUJDN-ZCFIWIBFSA-N
MW180.65 g/mol
LogP0.21
Rot. Bonds4

About [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium

[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium (PubChem CID 102394239) has the molecular formula C7H15ClNO2+ and a molecular weight of 180.65 g/mol. Its IUPAC name is [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
PubChem CID102394239
Molecular FormulaC7H15ClNO2+
Molecular Weight180.65 g/mol
Exact Mass180.08
IUPAC Name[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](O)CC(=O)Cl
InChIInChI=1S/C7H15ClNO2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3/q+1/t6-/m1/s1
InChIKeyRIOKJRIOQYUJDN-ZCFIWIBFSA-N
XLogP0.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.65
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium
CID 89341210
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
CID 15630699
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
CID 21150043
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium (CID 102394239) is [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium is C[N+](C)(C)C[C@H](O)CC(=O)Cl.
What is the InChIKey of [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium?
The InChIKey is RIOKJRIOQYUJDN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H15ClNO2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3/q+1/t6-/m1/s1.
What are the key properties of [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium?
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium has a molecular weight of 180.65 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 102394239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).