[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium

C7H16NO3+ — CID 46214500

IUPAC[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[C@H](O)CC(=O)O
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1/i1D3,2D3,3D3,5D2
InChIKeyPHIQHXFUZVPYII-JYKYWZFOSA-O
MW173.28 g/mol
LogP-0.47
Rot. Bonds7

About [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium

[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium (PubChem CID 46214500) has the molecular formula C7H16NO3+ and a molecular weight of 173.28 g/mol. Its IUPAC name is [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
PubChem CID46214500
Molecular FormulaC7H16NO3+
Molecular Weight173.28 g/mol
Exact Mass173.18
IUPAC Name[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[C@H](O)CC(=O)O
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1/i1D3,2D3,3D3,5D2
InChIKeyPHIQHXFUZVPYII-JYKYWZFOSA-O
XLogP-0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
(3R)-2,2,4,4-tetradeuterio-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 46215505
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
3-hydroxypentanoic acid;methanol
CID 174973747
(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
CID 46213990
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium?
The IUPAC name of [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium (CID 46214500) is [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium.
What is the SMILES notation for [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium?
The canonical SMILES for [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[C@H](O)CC(=O)O.
What is the InChIKey of [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium?
The InChIKey is PHIQHXFUZVPYII-JYKYWZFOSA-O. The full InChI is InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1/i1D3,2D3,3D3,5D2.
What are the key properties of [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium?
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium has a molecular weight of 173.28 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium is sourced from PubChem (CID 46214500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).