(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride

C16H33ClN2O7 — CID 87307948

IUPAC(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)CC(O)CC(=O)[O-].Cl
InChIInChI=1S/C9H17NO4.C7H15NO3.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-8(2,3)5-6(9)4-7(10)11;/h8H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;1H/t8-;;/m1../s1
InChIKeyAAVOMOCHZDNJLM-YCBDHFTFSA-N
MW400.90 g/mol
LogP-2.62
Rot. Bonds9

About (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride

(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 87307948) has the molecular formula C16H33ClN2O7 and a molecular weight of 400.90 g/mol. Its IUPAC name is (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID87307948
Molecular FormulaC16H33ClN2O7
Molecular Weight400.90 g/mol
Exact Mass400.20
IUPAC Name(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)CC(O)CC(=O)[O-].Cl
InChIInChI=1S/C9H17NO4.C7H15NO3.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-8(2,3)5-6(9)4-7(10)11;/h8H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;1H/t8-;;/m1../s1
InChIKeyAAVOMOCHZDNJLM-YCBDHFTFSA-N
XLogP-2.62
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride
CID 87749319
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87549986
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 87307948) is (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride is CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)CC(O)CC(=O)[O-].Cl.
What is the InChIKey of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is AAVOMOCHZDNJLM-YCBDHFTFSA-N. The full InChI is InChI=1S/C9H17NO4.C7H15NO3.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-8(2,3)5-6(9)4-7(10)11;/h8H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;1H/t8-;;/m1../s1.
What are the key properties of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 400.90 g/mol, XLogP of -2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 87307948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).