1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid

C10H17BrNO3+ — CID 18918503

IUPAC1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid
SMILESCC[N+]1(C(=O)CBr)CCC(C(=O)O)CC1
InChIInChI=1S/C10H16BrNO3/c1-2-12(9(13)7-11)5-3-8(4-6-12)10(14)15/h8H,2-7H2,1H3/p+1
InChIKeyURRHASNAIZNHHZ-UHFFFAOYSA-O
MW279.15 g/mol
LogP1.24
Rot. Bonds3

About 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid

1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid (PubChem CID 18918503) has the molecular formula C10H17BrNO3+ and a molecular weight of 279.15 g/mol. Its IUPAC name is 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid
PubChem CID18918503
Molecular FormulaC10H17BrNO3+
Molecular Weight279.15 g/mol
Exact Mass278.04
IUPAC Name1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid
SMILESCC[N+]1(C(=O)CBr)CCC(C(=O)O)CC1
InChIInChI=1S/C10H16BrNO3/c1-2-12(9(13)7-11)5-3-8(4-6-12)10(14)15/h8H,2-7H2,1H3/p+1
InChIKeyURRHASNAIZNHHZ-UHFFFAOYSA-O
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid (CID 18918503) is 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid is CC[N+]1(C(=O)CBr)CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid?
The InChIKey is URRHASNAIZNHHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16BrNO3/c1-2-12(9(13)7-11)5-3-8(4-6-12)10(14)15/h8H,2-7H2,1H3/p+1.
What are the key properties of 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid?
1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid has a molecular weight of 279.15 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 18918503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).