2-(trimethylazaniumyl)propanoate

C6H13NO2 — CID 11355498

IUPAC2-(trimethylazaniumyl)propanoate
SMILESCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3
InChIKeyCJKONRHMUGBAQI-UHFFFAOYSA-N
MW131.18 g/mol
LogP-1.17
Rot. Bonds2

About 2-(trimethylazaniumyl)propanoate

2-(trimethylazaniumyl)propanoate (PubChem CID 11355498) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)propanoate
PubChem CID11355498
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name2-(trimethylazaniumyl)propanoate
SMILESCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3
InChIKeyCJKONRHMUGBAQI-UHFFFAOYSA-N
XLogP-1.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(trimethylazaniumyl)propanoate?
The IUPAC name of 2-(trimethylazaniumyl)propanoate (CID 11355498) is 2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 2-(trimethylazaniumyl)propanoate is CC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(trimethylazaniumyl)propanoate?
The InChIKey is CJKONRHMUGBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3.
What are the key properties of 2-(trimethylazaniumyl)propanoate?
2-(trimethylazaniumyl)propanoate has a molecular weight of 131.18 g/mol, XLogP of -1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 11355498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).