[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium

C14H20NO4+ — CID 3035899

IUPAC[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-15(2,3)10-12(9-13(16)17)19-14(18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/p+1/t12-/m1/s1
InChIKeyAWUHAZDZHNWQAG-GFCCVEGCSA-O
MW266.32 g/mol
LogP1.39
Rot. Bonds6

About [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium

[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium (PubChem CID 3035899) has the molecular formula C14H20NO4+ and a molecular weight of 266.32 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
PubChem CID3035899
Molecular FormulaC14H20NO4+
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-15(2,3)10-12(9-13(16)17)19-14(18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/p+1/t12-/m1/s1
InChIKeyAWUHAZDZHNWQAG-GFCCVEGCSA-O
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.39
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

(2-benzoyloxy-3-chloropropyl)-trimethylazanium
CID 14275925
[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium
CID 22161370
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
1-phenylethyl benzoate
CID 174857426
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
CID 174447449
[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium
CID 146317292

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium (CID 3035899) is [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is AWUHAZDZHNWQAG-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H19NO4/c1-15(2,3)10-12(9-13(16)17)19-14(18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/p+1/t12-/m1/s1.
What are the key properties of [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium?
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 266.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 3035899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).