(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate

C9H17NO4 — CID 46213990

IUPAC(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
SMILES[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[C@@]([2H])(CC(=O)[O-])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/t8-/m1/s1/i2D3,3D3,4D3,6D2,8D
InChIKeyRDHQFKQIGNGIED-ADFRICLDSA-N
MW215.31 g/mol
LogP-1.24
Rot. Bonds8

About (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate

(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate (PubChem CID 46213990) has the molecular formula C9H17NO4 and a molecular weight of 215.31 g/mol. Its IUPAC name is (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
PubChem CID46213990
Molecular FormulaC9H17NO4
Molecular Weight215.31 g/mol
Exact Mass215.19
IUPAC Name(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
SMILES[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[C@@]([2H])(CC(=O)[O-])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/t8-/m1/s1/i2D3,3D3,4D3,6D2,8D
InChIKeyRDHQFKQIGNGIED-ADFRICLDSA-N
XLogP-1.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,2,4,4-tetradeuterio-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 46215505
(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 59324226
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500
(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
CID 126519204
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
CID 129316412
(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 59324222
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium
CID 46214176
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate;hydrochloride
CID 126456054
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate?
The IUPAC name of (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate (CID 46213990) is (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate.
What is the SMILES notation for (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate?
The canonical SMILES for (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate is [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[C@@]([2H])(CC(=O)[O-])OC(C)=O.
What is the InChIKey of (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate?
The InChIKey is RDHQFKQIGNGIED-ADFRICLDSA-N. 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/t8-/m1/s1/i2D3,3D3,4D3,6D2,8D.
What are the key properties of (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate?
(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate has a molecular weight of 215.31 g/mol, XLogP of -1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate is sourced from PubChem (CID 46213990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).