2-carboxy-2-(trimethylazaniumyl)butanoate

C8H15NO4 — CID 22046213

IUPAC2-carboxy-2-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)[O-])(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H15NO4/c1-5-8(6(10)11,7(12)13)9(2,3)4/h5H2,1-4H3,(H-,10,11,12,13)
InChIKeyBXZMTSWWCNGKTH-UHFFFAOYSA-N
MW189.21 g/mol
LogP-1.32
Rot. Bonds4

About 2-carboxy-2-(trimethylazaniumyl)butanoate

2-carboxy-2-(trimethylazaniumyl)butanoate (PubChem CID 22046213) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-carboxy-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-carboxy-2-(trimethylazaniumyl)butanoate
PubChem CID22046213
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-carboxy-2-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)[O-])(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H15NO4/c1-5-8(6(10)11,7(12)13)9(2,3)4/h5H2,1-4H3,(H-,10,11,12,13)
InChIKeyBXZMTSWWCNGKTH-UHFFFAOYSA-N
XLogP-1.32
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-carboxy-2-(trimethylazaniumyl)butanoate (CID 22046213) is 2-carboxy-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-carboxy-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-carboxy-2-(trimethylazaniumyl)butanoate is CCC(C(=O)[O-])(C(=O)O)[N+](C)(C)C.
What is the InChIKey of 2-carboxy-2-(trimethylazaniumyl)butanoate?
The InChIKey is BXZMTSWWCNGKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5-8(6(10)11,7(12)13)9(2,3)4/h5H2,1-4H3,(H-,10,11,12,13).
What are the key properties of 2-carboxy-2-(trimethylazaniumyl)butanoate?
2-carboxy-2-(trimethylazaniumyl)butanoate has a molecular weight of 189.21 g/mol, XLogP of -1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 22046213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).