(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate

C9H14Cl3NO4 — CID 87778110

IUPAC(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyMUXKDGQFSLPPKJ-ZCFIWIBFSA-N
MW306.57 g/mol
LogP0.11
Rot. Bonds5

About (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate

(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87778110) has the molecular formula C9H14Cl3NO4 and a molecular weight of 306.57 g/mol. Its IUPAC name is (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID87778110
Molecular FormulaC9H14Cl3NO4
Molecular Weight306.57 g/mol
Exact Mass305.00
IUPAC Name(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyMUXKDGQFSLPPKJ-ZCFIWIBFSA-N
XLogP0.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.57
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate 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

3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173343743
3-formyloxy-4-(trimethylazaniumyl)butanoate
CID 78161207
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate (CID 87778110) is (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is MUXKDGQFSLPPKJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14Cl3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3/t6-/m1/s1.
What are the key properties of (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 306.57 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87778110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).