2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate

C9H16BrNO4 — CID 19027706

IUPAC2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)C(C(=O)[O-])C(=O)CBr
InChIInChI=1S/C9H16BrNO4/c1-11(2,3)5-7(13)8(9(14)15)6(12)4-10/h7-8,13H,4-5H2,1-3H3
InChIKeyYSPIABATQZJZOH-UHFFFAOYSA-N
MW282.13 g/mol
LogP-1.62
Rot. Bonds6

About 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate

2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 19027706) has the molecular formula C9H16BrNO4 and a molecular weight of 282.13 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID19027706
Molecular FormulaC9H16BrNO4
Molecular Weight282.13 g/mol
Exact Mass281.03
IUPAC Name2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)C(C(=O)[O-])C(=O)CBr
InChIInChI=1S/C9H16BrNO4/c1-11(2,3)5-7(13)8(9(14)15)6(12)4-10/h7-8,13H,4-5H2,1-3H3
InChIKeyYSPIABATQZJZOH-UHFFFAOYSA-N
XLogP-1.62
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 19027706) is 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(O)C(C(=O)[O-])C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is YSPIABATQZJZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO4/c1-11(2,3)5-7(13)8(9(14)15)6(12)4-10/h7-8,13H,4-5H2,1-3H3.
What are the key properties of 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 282.13 g/mol, XLogP of -1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 19027706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).