(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate

C13H16Br2NO2+ — CID 162509342

IUPAC(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate
SMILESO=C(OC1(c2ccccc2)CCC[NH2+]C1)C(Br)Br
InChIInChI=1S/C13H15Br2NO2/c14-11(15)12(17)18-13(7-4-8-16-9-13)10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2/p+1
InChIKeyGCDHXVUNPVJPNO-UHFFFAOYSA-O
MW378.08 g/mol
LogP1.90
Rot. Bonds3

About (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate

(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate (PubChem CID 162509342) has the molecular formula C13H16Br2NO2+ and a molecular weight of 378.08 g/mol. Its IUPAC name is (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate.

Molecular Properties

Compound Name(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate
PubChem CID162509342
Molecular FormulaC13H16Br2NO2+
Molecular Weight378.08 g/mol
Exact Mass375.95
IUPAC Name(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate
SMILESO=C(OC1(c2ccccc2)CCC[NH2+]C1)C(Br)Br
InChIInChI=1S/C13H15Br2NO2/c14-11(15)12(17)18-13(7-4-8-16-9-13)10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2/p+1
InChIKeyGCDHXVUNPVJPNO-UHFFFAOYSA-O
XLogP1.90
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.08
LogP ≤ 51.90
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

(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate
CID 162508245
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
CID 156683837
(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
CID 167315272
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
1-(1-phenylcyclopentyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443105
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(1-phenylcyclopropyl) acetate
CID 121216912
(4-phenylpiperidin-4-yl) 2-phenoxypropanoate
CID 167315051
2-(1-phenylcyclohexyl)oxycarbonylbenzoic acid
CID 69101523
(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate
CID 162508145
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
(1-phenylcyclopentyl) hydrogen sulfite
CID 66796702

Frequently Asked Questions

What is the IUPAC name of (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate?
The IUPAC name of (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate (CID 162509342) is (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate.
What is the SMILES notation for (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate?
The canonical SMILES for (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate is O=C(OC1(c2ccccc2)CCC[NH2+]C1)C(Br)Br.
What is the InChIKey of (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate?
The InChIKey is GCDHXVUNPVJPNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15Br2NO2/c14-11(15)12(17)18-13(7-4-8-16-9-13)10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2/p+1.
What are the key properties of (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate?
(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate has a molecular weight of 378.08 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate is sourced from PubChem (CID 162509342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).