(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium

C9H18NO4+ — CID 126519204

IUPAC(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
SMILES[2H]C(C[N+](C)(C)C)(OC(C)=O)C([2H])([2H])C(=O)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/i5D2,8D
InChIKeyRDHQFKQIGNGIED-VWTWQGAWSA-O
MW207.26 g/mol
LogP0.10
Rot. Bonds5

About (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium

(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium (PubChem CID 126519204) has the molecular formula C9H18NO4+ and a molecular weight of 207.26 g/mol. Its IUPAC name is (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
PubChem CID126519204
Molecular FormulaC9H18NO4+
Molecular Weight207.26 g/mol
Exact Mass207.14
IUPAC Name(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
SMILES[2H]C(C[N+](C)(C)C)(OC(C)=O)C([2H])([2H])C(=O)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/i5D2,8D
InChIKeyRDHQFKQIGNGIED-VWTWQGAWSA-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 ≤ 500207.26
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
CID 89059987
[(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-carboxypropyl)-trimethylazanium bromide
CID 85078131
2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 89442559
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
CID 46213990
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium?
The IUPAC name of (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium (CID 126519204) is (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium.
What is the SMILES notation for (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium?
The canonical SMILES for (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium is [2H]C(C[N+](C)(C)C)(OC(C)=O)C([2H])([2H])C(=O)O.
What is the InChIKey of (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium?
The InChIKey is RDHQFKQIGNGIED-VWTWQGAWSA-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/i5D2,8D.
What are the key properties of (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium?
(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium has a molecular weight of 207.26 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 (2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium is sourced from PubChem (CID 126519204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).