[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium

C7H16NO3+ — CID 175784961

IUPAC[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C([2H])([2H])[C@]([2H])(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/i1D3,5D2,6D
InChIKeyPHIQHXFUZVPYII-BGCAEMPPSA-O
MW168.25 g/mol
LogP-0.47
Rot. Bonds5

About [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium

[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium (PubChem CID 175784961) has the molecular formula C7H16NO3+ and a molecular weight of 168.25 g/mol. Its IUPAC name is [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
PubChem CID175784961
Molecular FormulaC7H16NO3+
Molecular Weight168.25 g/mol
Exact Mass168.15
IUPAC Name[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C([2H])([2H])[C@]([2H])(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/i1D3,5D2,6D
InChIKeyPHIQHXFUZVPYII-BGCAEMPPSA-O
XLogP-0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
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

[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 59324226
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
(3R)-2,2,4,4-tetradeuterio-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 46215505
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 59324222
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid
CID 58618358
[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium
CID 87296299

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The IUPAC name of [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium (CID 175784961) is [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium.
What is the SMILES notation for [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The canonical SMILES for [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C)(C)C([2H])([2H])[C@]([2H])(O)CC(=O)O.
What is the InChIKey of [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The InChIKey is PHIQHXFUZVPYII-BGCAEMPPSA-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/i1D3,5D2,6D.
What are the key properties of [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium?
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium has a molecular weight of 168.25 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium is sourced from PubChem (CID 175784961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).