[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium

C13H20NO3+ — CID 171381217

IUPAC[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C[C@H](O)CC(=O)Oc1ccccc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H20NO3/c1-14(2,3)10-11(15)9-13(16)17-12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3/q+1/t11-/m1/s1/i1D3,2D3,3D3
InChIKeyKRKMVXCIQWRIPF-MXHQRJEKSA-N
MW247.36 g/mol
LogP1.05
Rot. Bonds8

About [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium

[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium (PubChem CID 171381217) has the molecular formula C13H20NO3+ and a molecular weight of 247.36 g/mol. Its IUPAC name is [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
PubChem CID171381217
Molecular FormulaC13H20NO3+
Molecular Weight247.36 g/mol
Exact Mass247.20
IUPAC Name[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C[C@H](O)CC(=O)Oc1ccccc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H20NO3/c1-14(2,3)10-11(15)9-13(16)17-12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3/q+1/t11-/m1/s1/i1D3,2D3,3D3
InChIKeyKRKMVXCIQWRIPF-MXHQRJEKSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-hydroxyheptanoate
CID 174418768
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl 3-hydroxybutanoate
CID 15128113
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551
CID 172745992
CID 172745992
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
phenyl 2-selanylacetate
CID 174249881
phenyl propanoate
CID 161258381
phenyl 4-hydroxyoctanoate
CID 174869154
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium?
The IUPAC name of [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium (CID 171381217) is [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium.
What is the SMILES notation for [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium?
The canonical SMILES for [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C[C@H](O)CC(=O)Oc1ccccc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium?
The InChIKey is KRKMVXCIQWRIPF-MXHQRJEKSA-N. The full InChI is InChI=1S/C13H20NO3/c1-14(2,3)10-11(15)9-13(16)17-12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3/q+1/t11-/m1/s1/i1D3,2D3,3D3.
What are the key properties of [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium?
[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium has a molecular weight of 247.36 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium is sourced from PubChem (CID 171381217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).