[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride

C12H22ClNO4 — CID 162640945

IUPAC[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)/C(C)=C/C.[Cl-]
InChIInChI=1S/C12H21NO4.ClH/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5;/h6,10H,7-8H2,1-5H3;1H/b9-6+;/t10-;/m1./s1/i3D3;
InChIKeyPNDHRANMFFUOLD-PIBOUNTKSA-N
MW282.78 g/mol
LogP-1.95
Rot. Bonds7

About [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride

[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride (PubChem CID 162640945) has the molecular formula C12H22ClNO4 and a molecular weight of 282.78 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
PubChem CID162640945
Molecular FormulaC12H22ClNO4
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)/C(C)=C/C.[Cl-]
InChIInChI=1S/C12H21NO4.ClH/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5;/h6,10H,7-8H2,1-5H3;1H/b9-6+;/t10-;/m1./s1/i3D3;
InChIKeyPNDHRANMFFUOLD-PIBOUNTKSA-N
XLogP-1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
CID 163322070
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 169446894
[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
CID 71750420
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The IUPAC name of [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride (CID 162640945) is [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride.
What is the SMILES notation for [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The canonical SMILES for [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)/C(C)=C/C.[Cl-].
What is the InChIKey of [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The InChIKey is PNDHRANMFFUOLD-PIBOUNTKSA-N. The full InChI is InChI=1S/C12H21NO4.ClH/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5;/h6,10H,7-8H2,1-5H3;1H/b9-6+;/t10-;/m1./s1/i3D3;.
What are the key properties of [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride has a molecular weight of 282.78 g/mol, XLogP of -1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride is sourced from PubChem (CID 162640945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).