[(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium

C9H18NO4+ — CID 71308984

IUPAC[(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium
SMILES[2H]C([2H])([2H])C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
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/i1D3
InChIKeyRDHQFKQIGNGIED-GTXKLNPESA-O
MW207.26 g/mol
LogP0.10
Rot. Bonds6

About [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium (PubChem CID 71308984) has the molecular formula C9H18NO4+ and a molecular weight of 207.26 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium
PubChem CID71308984
Molecular FormulaC9H18NO4+
Molecular Weight207.26 g/mol
Exact Mass207.14
IUPAC Name[(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium
SMILES[2H]C([2H])([2H])C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
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/i1D3
InChIKeyRDHQFKQIGNGIED-GTXKLNPESA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium (CID 71308984) is [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium is [2H]C([2H])([2H])C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium?
The InChIKey is RDHQFKQIGNGIED-GTXKLNPESA-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/i1D3.
What are the key properties of [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium has a molecular weight of 207.26 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(2,2,2-trideuterioacetyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 71308984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).