3-(dimethylazaniumyl)propanoate

C5H11NO2 — CID 25201408

IUPAC3-(dimethylazaniumyl)propanoate
SMILESC[NH+](C)CCC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyJMOXSQYGVIXBBZ-UHFFFAOYSA-N
MW117.15 g/mol
LogP-2.73
Rot. Bonds3

About 3-(dimethylazaniumyl)propanoate

3-(dimethylazaniumyl)propanoate (PubChem CID 25201408) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-(dimethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(dimethylazaniumyl)propanoate
PubChem CID25201408
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name3-(dimethylazaniumyl)propanoate
SMILESC[NH+](C)CCC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyJMOXSQYGVIXBBZ-UHFFFAOYSA-N
XLogP-2.73
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-2.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylazaniumyl)propanoate?
The IUPAC name of 3-(dimethylazaniumyl)propanoate (CID 25201408) is 3-(dimethylazaniumyl)propanoate.
What is the SMILES notation for 3-(dimethylazaniumyl)propanoate?
The canonical SMILES for 3-(dimethylazaniumyl)propanoate is C[NH+](C)CCC(=O)[O-].
What is the InChIKey of 3-(dimethylazaniumyl)propanoate?
The InChIKey is JMOXSQYGVIXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-(dimethylazaniumyl)propanoate?
3-(dimethylazaniumyl)propanoate has a molecular weight of 117.15 g/mol, XLogP of -2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylazaniumyl)propanoate is sourced from PubChem (CID 25201408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).