3-phenyl-2-(trimethylazaniumyl)propanoate

C12H17NO2 — CID 16745393

IUPAC3-phenyl-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyXTFQIRIHLGODFV-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.05
Rot. Bonds4

About 3-phenyl-2-(trimethylazaniumyl)propanoate

3-phenyl-2-(trimethylazaniumyl)propanoate (PubChem CID 16745393) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-phenyl-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-phenyl-2-(trimethylazaniumyl)propanoate
PubChem CID16745393
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-phenyl-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyXTFQIRIHLGODFV-UHFFFAOYSA-N
XLogP0.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenyl-2-(trimethylazaniumyl)propanoate 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 3-phenyl-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 3-phenyl-2-(trimethylazaniumyl)propanoate (CID 16745393) is 3-phenyl-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 3-phenyl-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 3-phenyl-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)C(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 3-phenyl-2-(trimethylazaniumyl)propanoate?
The InChIKey is XTFQIRIHLGODFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of 3-phenyl-2-(trimethylazaniumyl)propanoate?
3-phenyl-2-(trimethylazaniumyl)propanoate has a molecular weight of 207.27 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 16745393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).