(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate

C10H19NO4 — CID 129316412

IUPAC(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC
InChIInChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1/i2D3
InChIKeyUFAHZIUFPNSHSL-FPUGOENOSA-N
MW220.28 g/mol
LogP-0.85
Rot. Bonds7

About (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate

(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate (PubChem CID 129316412) has the molecular formula C10H19NO4 and a molecular weight of 220.28 g/mol. Its IUPAC name is (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate.

Molecular Properties

Compound Name(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
PubChem CID129316412
Molecular FormulaC10H19NO4
Molecular Weight220.28 g/mol
Exact Mass220.15
IUPAC Name(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC
InChIInChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1/i2D3
InChIKeyUFAHZIUFPNSHSL-FPUGOENOSA-N
XLogP-0.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.85
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)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate;hydrochloride
CID 126456054
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
(3R)-3-(3,3,3-trideuteriopropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002987
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
CID 129316415
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052
(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
CID 169446566
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
CID 163322070
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174438411
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate?
The IUPAC name of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate (CID 129316412) is (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate.
What is the SMILES notation for (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate?
The canonical SMILES for (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC.
What is the InChIKey of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate?
The InChIKey is UFAHZIUFPNSHSL-FPUGOENOSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1/i2D3.
What are the key properties of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate?
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate has a molecular weight of 220.28 g/mol, XLogP of -0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate is sourced from PubChem (CID 129316412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).