3-[methyl-(trimethylazaniumyl)amino]propanoate

C7H16N2O2 — CID 86276167

IUPAC3-[methyl-(trimethylazaniumyl)amino]propanoate
SMILESCN(CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H16N2O2/c1-8(9(2,3)4)6-5-7(10)11/h5-6H2,1-4H3
InChIKeyNXHYIEABELXCMM-UHFFFAOYSA-N
MW160.22 g/mol
LogP-1.32
Rot. Bonds4

About 3-[methyl-(trimethylazaniumyl)amino]propanoate

3-[methyl-(trimethylazaniumyl)amino]propanoate (PubChem CID 86276167) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-[methyl-(trimethylazaniumyl)amino]propanoate.

Molecular Properties

Compound Name3-[methyl-(trimethylazaniumyl)amino]propanoate
PubChem CID86276167
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name3-[methyl-(trimethylazaniumyl)amino]propanoate
SMILESCN(CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H16N2O2/c1-8(9(2,3)4)6-5-7(10)11/h5-6H2,1-4H3
InChIKeyNXHYIEABELXCMM-UHFFFAOYSA-N
XLogP-1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(trimethylazaniumyl)amino]propanoate?
The IUPAC name of 3-[methyl-(trimethylazaniumyl)amino]propanoate (CID 86276167) is 3-[methyl-(trimethylazaniumyl)amino]propanoate.
What is the SMILES notation for 3-[methyl-(trimethylazaniumyl)amino]propanoate?
The canonical SMILES for 3-[methyl-(trimethylazaniumyl)amino]propanoate is CN(CCC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-[methyl-(trimethylazaniumyl)amino]propanoate?
The InChIKey is NXHYIEABELXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-8(9(2,3)4)6-5-7(10)11/h5-6H2,1-4H3.
What are the key properties of 3-[methyl-(trimethylazaniumyl)amino]propanoate?
3-[methyl-(trimethylazaniumyl)amino]propanoate has a molecular weight of 160.22 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(trimethylazaniumyl)amino]propanoate is sourced from PubChem (CID 86276167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).