2-[tri((113C)methyl)azaniumyl]acetate

C5H11NO2 — CID 171379439

IUPAC2-[tri((113C)methyl)azaniumyl]acetate
SMILES[13CH3][N+]([13CH3])([13CH3])CC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/i1+1,2+1,3+1
InChIKeyKWIUHFFTVRNATP-VMIGTVKRSA-N
MW120.13 g/mol
LogP-1.56
Rot. Bonds2

About 2-[tri((113C)methyl)azaniumyl]acetate

2-[tri((113C)methyl)azaniumyl]acetate (PubChem CID 171379439) has the molecular formula C5H11NO2 and a molecular weight of 120.13 g/mol. Its IUPAC name is 2-[tri((113C)methyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[tri((113C)methyl)azaniumyl]acetate
PubChem CID171379439
Molecular FormulaC5H11NO2
Molecular Weight120.13 g/mol
Exact Mass120.09
IUPAC Name2-[tri((113C)methyl)azaniumyl]acetate
SMILES[13CH3][N+]([13CH3])([13CH3])CC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/i1+1,2+1,3+1
InChIKeyKWIUHFFTVRNATP-VMIGTVKRSA-N
XLogP-1.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 5-1.56
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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Related Compounds

azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
butane;2-(trimethylazaniumyl)acetate
CID 129220851
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
CID 135390032
CID 135390032
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate
CID 19431176
2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
CID 155168121
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
2-(dimethylamino)propanoic acid;2-(trimethylazaniumyl)acetate
CID 166644612
2-[carbamoyl(dimethyl)azaniumyl]acetate
CID 87750916

Frequently Asked Questions

What is the IUPAC name of 2-[tri((113C)methyl)azaniumyl]acetate?
The IUPAC name of 2-[tri((113C)methyl)azaniumyl]acetate (CID 171379439) is 2-[tri((113C)methyl)azaniumyl]acetate.
What is the SMILES notation for 2-[tri((113C)methyl)azaniumyl]acetate?
The canonical SMILES for 2-[tri((113C)methyl)azaniumyl]acetate is [13CH3][N+]([13CH3])([13CH3])CC(=O)[O-].
What is the InChIKey of 2-[tri((113C)methyl)azaniumyl]acetate?
The InChIKey is KWIUHFFTVRNATP-VMIGTVKRSA-N. The full InChI is InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/i1+1,2+1,3+1.
What are the key properties of 2-[tri((113C)methyl)azaniumyl]acetate?
2-[tri((113C)methyl)azaniumyl]acetate has a molecular weight of 120.13 g/mol, XLogP of -1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tri((113C)methyl)azaniumyl]acetate is sourced from PubChem (CID 171379439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).