[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid

C12H21F3NO6+ — CID 11695653

IUPAC[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19NO4.C2HF3O2/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;3-2(4,5)1(6)7/h8H,5-7H2,1-4H3;(H,6,7)/p+1/t8-;/m1./s1
InChIKeyAEVWDXLMAKUMIM-DDWIOCJRSA-O
MW332.30 g/mol
LogP1.12
Rot. Bonds6

About [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid

[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 11695653) has the molecular formula C12H21F3NO6+ and a molecular weight of 332.30 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid
PubChem CID11695653
Molecular FormulaC12H21F3NO6+
Molecular Weight332.30 g/mol
Exact Mass332.13
IUPAC Name[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19NO4.C2HF3O2/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;3-2(4,5)1(6)7/h8H,5-7H2,1-4H3;(H,6,7)/p+1/t8-;/m1./s1
InChIKeyAEVWDXLMAKUMIM-DDWIOCJRSA-O
XLogP1.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid (CID 11695653) is [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid is CCC(=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)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is AEVWDXLMAKUMIM-DDWIOCJRSA-O. The full InChI is InChI=1S/C10H19NO4.C2HF3O2/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;3-2(4,5)1(6)7/h8H,5-7H2,1-4H3;(H,6,7)/p+1/t8-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 332.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11695653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).