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

C9H18NO4+ — CID 71309457

IUPAC[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)O[13C]([13CH3])=O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/i1+1,7+1
InChIKeyRDHQFKQIGNGIED-DBIKDTASSA-O
MW206.23 g/mol
LogP0.10
Rot. Bonds5

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

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium (PubChem CID 71309457) has the molecular formula C9H18NO4+ and a molecular weight of 206.23 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
PubChem CID71309457
Molecular FormulaC9H18NO4+
Molecular Weight206.23 g/mol
Exact Mass206.13
IUPAC Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)O[13C]([13CH3])=O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/i1+1,7+1
InChIKeyRDHQFKQIGNGIED-DBIKDTASSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.10
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

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(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)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 11952950
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate
CID 11602334
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
CID 89059987
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium (CID 71309457) is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)O[13C]([13CH3])=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is RDHQFKQIGNGIED-DBIKDTASSA-O. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/i1+1,7+1.
What are the key properties of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 206.23 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 71309457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).