[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate

C12H15Br6NO4 — CID 162509399

IUPAC[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate
SMILESO=C(OCC(CN1CCCCC1)OC(=O)C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C12H15Br6NO4/c13-11(14,15)9(20)22-7-8(23-10(21)12(16,17)18)6-19-4-2-1-3-5-19/h8H,1-7H2
InChIKeyWPKSREACAHVGCZ-UHFFFAOYSA-N
MW716.68 g/mol
LogP4.60
Rot. Bonds5

About [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate

[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate (PubChem CID 162509399) has the molecular formula C12H15Br6NO4 and a molecular weight of 716.68 g/mol. Its IUPAC name is [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate.

Molecular Properties

Compound Name[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate
PubChem CID162509399
Molecular FormulaC12H15Br6NO4
Molecular Weight716.68 g/mol
Exact Mass710.61
IUPAC Name[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate
SMILESO=C(OCC(CN1CCCCC1)OC(=O)C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C12H15Br6NO4/c13-11(14,15)9(20)22-7-8(23-10(21)12(16,17)18)6-19-4-2-1-3-5-19/h8H,1-7H2
InChIKeyWPKSREACAHVGCZ-UHFFFAOYSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.68
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
CID 122436301
[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride
CID 173351826
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
[2-(2-iodopropanoyloxy)-3-morpholin-4-ylpropyl] 2-iodopropanoate
CID 162509021
4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
3-(azocan-1-yl)-2-hydroxypropanoic acid
CID 130593606
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid
CID 117242461
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoic acid
CID 107474872
2-methyl-2-(piperidin-1-ylmethyl)butanamide
CID 67635187

Frequently Asked Questions

What is the IUPAC name of [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate?
The IUPAC name of [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate (CID 162509399) is [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate.
What is the SMILES notation for [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate?
The canonical SMILES for [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate is O=C(OCC(CN1CCCCC1)OC(=O)C(Br)(Br)Br)C(Br)(Br)Br.
What is the InChIKey of [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate?
The InChIKey is WPKSREACAHVGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br6NO4/c13-11(14,15)9(20)22-7-8(23-10(21)12(16,17)18)6-19-4-2-1-3-5-19/h8H,1-7H2.
What are the key properties of [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate?
[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate has a molecular weight of 716.68 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate is sourced from PubChem (CID 162509399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).