[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride

C9H18ClNO4 — CID 2733928

IUPAC[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H/t8-;/m1./s1
InChIKeyJATPLOXBFFRHDN-DDWIOCJRSA-N
MW239.70 g/mol
LogP-2.90
Rot. Bonds5

About [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride (PubChem CID 2733928) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride
PubChem CID2733928
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H/t8-;/m1./s1
InChIKeyJATPLOXBFFRHDN-DDWIOCJRSA-N
XLogP-2.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride (CID 2733928) is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride is CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride?
The InChIKey is JATPLOXBFFRHDN-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H/t8-;/m1./s1.
What are the key properties of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride?
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride has a molecular weight of 239.70 g/mol, XLogP of -2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 2733928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).