[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium

C9H18NO4+ — CID 89059987

IUPAC[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
SMILES[2H]C([2H])(C(=O)O)[C@H](C[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/i5D2
InChIKeyRDHQFKQIGNGIED-JZAVKUPRSA-O
MW206.26 g/mol
LogP0.10
Rot. Bonds5

About [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium

[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium (PubChem CID 89059987) has the molecular formula C9H18NO4+ and a molecular weight of 206.26 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
PubChem CID89059987
Molecular FormulaC9H18NO4+
Molecular Weight206.26 g/mol
Exact Mass206.14
IUPAC Name[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
SMILES[2H]C([2H])(C(=O)O)[C@H](C[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/i5D2
InChIKeyRDHQFKQIGNGIED-JZAVKUPRSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.10
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-carboxy-3,3-dideuteriopropyl]-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)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium
CID 46214176
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
CID 126519204
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 11952950
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
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 [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium (CID 89059987) is [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium is [2H]C([2H])(C(=O)O)[C@H](C[N+](C)(C)C)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium?
The InChIKey is RDHQFKQIGNGIED-JZAVKUPRSA-O. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/i5D2.
What are the key properties of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium?
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium has a molecular weight of 206.26 g/mol, XLogP of 0.10, 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-carboxy-3,3-dideuteriopropyl]-trimethylazanium is sourced from PubChem (CID 89059987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).