3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate

C7H15NO3 — CID 12851419

IUPAC3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate
SMILESC[N+](C)(CCO)CCC(=O)[O-]
InChIInChI=1S/C7H15NO3/c1-8(2,5-6-9)4-3-7(10)11/h9H,3-6H2,1-2H3
InChIKeyOXTULCOCBIXJFO-UHFFFAOYSA-N
MW161.20 g/mol
LogP-1.80
Rot. Bonds5

About 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate

3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate (PubChem CID 12851419) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate
PubChem CID12851419
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate
SMILESC[N+](C)(CCO)CCC(=O)[O-]
InChIInChI=1S/C7H15NO3/c1-8(2,5-6-9)4-3-7(10)11/h9H,3-6H2,1-2H3
InChIKeyOXTULCOCBIXJFO-UHFFFAOYSA-N
XLogP-1.80
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-hydroxyethyl(dimethyl)azaniumyl]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-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate?
The IUPAC name of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate (CID 12851419) is 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate.
What is the SMILES notation for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate?
The canonical SMILES for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate is C[N+](C)(CCO)CCC(=O)[O-].
What is the InChIKey of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate?
The InChIKey is OXTULCOCBIXJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-8(2,5-6-9)4-3-7(10)11/h9H,3-6H2,1-2H3.
What are the key properties of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate?
3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate has a molecular weight of 161.20 g/mol, XLogP of -1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propanoate is sourced from PubChem (CID 12851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).