(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate

C8H17NO3 — CID 59324222

IUPAC(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
SMILES[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])C)C([2H])([2H])[C@]([2H])(O)CC(=O)[O-]
InChIInChI=1S/C8H17NO3/c1-4-9(2,3)6-7(10)5-8(11)12/h7,10H,4-6H2,1-3H3/t7-/m1/s1/i2D3,3D3,4D2,6D2,7D
InChIKeyWQBGFJZQZGKHTE-LPQCRYJCSA-N
MW186.30 g/mol
LogP-1.42
Rot. Bonds7

About (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate

(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate (PubChem CID 59324222) has the molecular formula C8H17NO3 and a molecular weight of 186.30 g/mol. Its IUPAC name is (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate.

Molecular Properties

Compound Name(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
PubChem CID59324222
Molecular FormulaC8H17NO3
Molecular Weight186.30 g/mol
Exact Mass186.19
IUPAC Name(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
SMILES[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])C)C([2H])([2H])[C@]([2H])(O)CC(=O)[O-]
InChIInChI=1S/C8H17NO3/c1-4-9(2,3)6-7(10)5-8(11)12/h7,10H,4-6H2,1-3H3/t7-/m1/s1/i2D3,3D3,4D2,6D2,7D
InChIKeyWQBGFJZQZGKHTE-LPQCRYJCSA-N
XLogP-1.42
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 5-1.42
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

(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 59324226
(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate
CID 164946367
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
CID 46213990
(3R)-2,2,4,4-tetradeuterio-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 46215505
magnesium bis(3-hydroxypentanoate)
CID 164775085
sodium 2-deuteriopropanoate
CID 23666812
(3S)-3-hydroxyoctanoate
CID 86308677
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium (3R)-3-hydroxybutanoate
CID 23704427
magnesium bis(3-propylhexanoate)
CID 88756226
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate?
The IUPAC name of (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate (CID 59324222) is (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate.
What is the SMILES notation for (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate?
The canonical SMILES for (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate is [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])C)C([2H])([2H])[C@]([2H])(O)CC(=O)[O-].
What is the InChIKey of (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate?
The InChIKey is WQBGFJZQZGKHTE-LPQCRYJCSA-N. The full InChI is InChI=1S/C8H17NO3/c1-4-9(2,3)6-7(10)5-8(11)12/h7,10H,4-6H2,1-3H3/t7-/m1/s1/i2D3,3D3,4D2,6D2,7D.
What are the key properties of (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate?
(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate has a molecular weight of 186.30 g/mol, XLogP of -1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate is sourced from PubChem (CID 59324222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).