2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate

C11H20Br2NO2+ — CID 162508929

IUPAC2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate
SMILESCCC(C)(OC(=O)C(Br)Br)C1CC[NH2+]CC1
InChIInChI=1S/C11H19Br2NO2/c1-3-11(2,16-10(15)9(12)13)8-4-6-14-7-5-8/h8-9,14H,3-7H2,1-2H3/p+1
InChIKeySFKCCPNFPJKSOP-UHFFFAOYSA-O
MW358.09 g/mol
LogP1.79
Rot. Bonds4

About 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate

2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate (PubChem CID 162508929) has the molecular formula C11H20Br2NO2+ and a molecular weight of 358.09 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate
PubChem CID162508929
Molecular FormulaC11H20Br2NO2+
Molecular Weight358.09 g/mol
Exact Mass355.99
IUPAC Name2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate
SMILESCCC(C)(OC(=O)C(Br)Br)C1CC[NH2+]CC1
InChIInChI=1S/C11H19Br2NO2/c1-3-11(2,16-10(15)9(12)13)8-4-6-14-7-5-8/h8-9,14H,3-7H2,1-2H3/p+1
InChIKeySFKCCPNFPJKSOP-UHFFFAOYSA-O
XLogP1.79
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.09
LogP ≤ 51.79
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-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455
2-cyclopentylbutan-2-yl 2-methylpropanoate
CID 59782925
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
piperidin-1-ium-4-ylmethyl 2,2-dibromoacetate
CID 162508785
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
CID 162508134
2-cyclooctylbutan-2-yl acetate
CID 177097469
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate
CID 167315060
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
CID 167315482
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate?
The IUPAC name of 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate (CID 162508929) is 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate is CCC(C)(OC(=O)C(Br)Br)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate?
The InChIKey is SFKCCPNFPJKSOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19Br2NO2/c1-3-11(2,16-10(15)9(12)13)8-4-6-14-7-5-8/h8-9,14H,3-7H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate?
2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate has a molecular weight of 358.09 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate is sourced from PubChem (CID 162508929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).