[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium

C9H18NO4+ — CID 46214176

IUPAC[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])(C(=O)O)[C@H](C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])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/i2D3,3D3,4D3,5D2
InChIKeyRDHQFKQIGNGIED-OIHYMRIXSA-O
MW215.31 g/mol
LogP0.10
Rot. Bonds8

About [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium

[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium (PubChem CID 46214176) has the molecular formula C9H18NO4+ and a molecular weight of 215.31 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium
PubChem CID46214176
Molecular FormulaC9H18NO4+
Molecular Weight215.31 g/mol
Exact Mass215.19
IUPAC Name[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])(C(=O)O)[C@H](C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])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/i2D3,3D3,4D3,5D2
InChIKeyRDHQFKQIGNGIED-OIHYMRIXSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
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
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(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
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162640945
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500
(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
CID 46213990
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
3-acetyloxypentanoic acid
CID 22152680

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium (CID 46214176) is [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium is [2H]C([2H])(C(=O)O)[C@H](C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium?
The InChIKey is RDHQFKQIGNGIED-OIHYMRIXSA-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/i2D3,3D3,4D3,5D2.
What are the key properties of [(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium?
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium has a molecular weight of 215.31 g/mol, XLogP of 0.10, 8 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]-tris(trideuteriomethyl)azanium is sourced from PubChem (CID 46214176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).