[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid

C11H19F3NO6+ — CID 11522589

IUPAC[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO4.C2HF3O2/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;3-2(4,5)1(6)7/h8H,5-6H2,1-4H3;(H,6,7)/p+1/t8-;/m1./s1
InChIKeyIVCPRFYVJYKZAM-DDWIOCJRSA-O
MW318.27 g/mol
LogP0.73
Rot. Bonds5

About [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 11522589) has the molecular formula C11H19F3NO6+ and a molecular weight of 318.27 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid
PubChem CID11522589
Molecular FormulaC11H19F3NO6+
Molecular Weight318.27 g/mol
Exact Mass318.12
IUPAC Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO4.C2HF3O2/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;3-2(4,5)1(6)7/h8H,5-6H2,1-4H3;(H,6,7)/p+1/t8-;/m1./s1
InChIKeyIVCPRFYVJYKZAM-DDWIOCJRSA-O
XLogP0.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid (CID 11522589) is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid is CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is IVCPRFYVJYKZAM-DDWIOCJRSA-O. The full InChI is InChI=1S/C9H17NO4.C2HF3O2/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;3-2(4,5)1(6)7/h8H,5-6H2,1-4H3;(H,6,7)/p+1/t8-;/m1./s1.
What are the key properties of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 318.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11522589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).