piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate

C8H14Br2NO2+ — CID 162508785

IUPACpiperidin-1-ium-4-ylmethyl 2,2-dibromoacetate
SMILESO=C(OCC1CC[NH2+]CC1)C(Br)Br
InChIInChI=1S/C8H13Br2NO2/c9-7(10)8(12)13-5-6-1-3-11-4-2-6/h6-7,11H,1-5H2/p+1
InChIKeyZGIRXUMZRYDJNA-UHFFFAOYSA-O
MW316.01 g/mol
LogP0.62
Rot. Bonds3

About piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate

piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate (PubChem CID 162508785) has the molecular formula C8H14Br2NO2+ and a molecular weight of 316.01 g/mol. Its IUPAC name is piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate.

Molecular Properties

Compound Namepiperidin-1-ium-4-ylmethyl 2,2-dibromoacetate
PubChem CID162508785
Molecular FormulaC8H14Br2NO2+
Molecular Weight316.01 g/mol
Exact Mass313.94
IUPAC Namepiperidin-1-ium-4-ylmethyl 2,2-dibromoacetate
SMILESO=C(OCC1CC[NH2+]CC1)C(Br)Br
InChIInChI=1S/C8H13Br2NO2/c9-7(10)8(12)13-5-6-1-3-11-4-2-6/h6-7,11H,1-5H2/p+1
InChIKeyZGIRXUMZRYDJNA-UHFFFAOYSA-O
XLogP0.62
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.01
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate
CID 162508929
cyclohexylmethyl 2-iodobutanoate
CID 137452878
cyclopropylmethyl 2-methoxy-3-methylbutanoate
CID 156662867
cyclopropylmethyl 2-amino-3-methylpentanoate
CID 61150459
cyclopentylmethyl 2-aminobutanoate
CID 66322645
cyclopropylmethyl (2R)-2-amino-3-hydroxypropanoate
CID 12993308
cyclopropylmethyl 2-sulfanylpropanoate
CID 107018198
bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclopropylmethyl methyl carbonate
CID 54535586
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024
cyclopropylmethyl 2-amino-4-hydroxybutanoate
CID 61243530

Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate?
The IUPAC name of piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate (CID 162508785) is piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate.
What is the SMILES notation for piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate?
The canonical SMILES for piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate is O=C(OCC1CC[NH2+]CC1)C(Br)Br.
What is the InChIKey of piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate?
The InChIKey is ZGIRXUMZRYDJNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13Br2NO2/c9-7(10)8(12)13-5-6-1-3-11-4-2-6/h6-7,11H,1-5H2/p+1.
What are the key properties of piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate?
piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate has a molecular weight of 316.01 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate is sourced from PubChem (CID 162508785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).