2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

C12H23NO4 — CID 89442559

IUPAC2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES[2H]C(C[N+](C)(C)C)(OC(=O)C(C)CC)C([2H])([2H])C(=O)[O-]
InChIInChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/i7D2,10D
InChIKeyIHCPDBBYTYJYIL-QBYKPWDVSA-N
MW248.34 g/mol
LogP-0.21
Rot. Bonds7

About 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 89442559) has the molecular formula C12H23NO4 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID89442559
Molecular FormulaC12H23NO4
Molecular Weight248.34 g/mol
Exact Mass248.18
IUPAC Name2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES[2H]C(C[N+](C)(C)C)(OC(=O)C(C)CC)C([2H])([2H])C(=O)[O-]
InChIInChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/i7D2,10D
InChIKeyIHCPDBBYTYJYIL-QBYKPWDVSA-N
XLogP-0.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 5-0.21
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

3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
CID 126519204
2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane
CID 159791768
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
2-methylpentan-3-yl 2-methylbutanoate
CID 118880075
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
(3R)-2,2,4,4-tetradeuterio-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 46215505
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 89442559) is 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is [2H]C(C[N+](C)(C)C)(OC(=O)C(C)CC)C([2H])([2H])C(=O)[O-].
What is the InChIKey of 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is IHCPDBBYTYJYIL-QBYKPWDVSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/i7D2,10D.
What are the key properties of 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 248.34 g/mol, XLogP of -0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 89442559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).