[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate

C18H27Br2NO2 — CID 162509450

IUPAC[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
SMILESCN1CCC(C2(OC(=O)C(Br)Br)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C18H27Br2NO2/c1-21-4-2-13(3-5-21)18(23-17(22)16(19)20)14-7-11-6-12(9-14)10-15(18)8-11/h11-16H,2-10H2,1H3
InChIKeyNJTUHACBVXUTOU-UHFFFAOYSA-N
MW449.23 g/mol
LogP4.18
Rot. Bonds3

About [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate

[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate (PubChem CID 162509450) has the molecular formula C18H27Br2NO2 and a molecular weight of 449.23 g/mol. Its IUPAC name is [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate.

Molecular Properties

Compound Name[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
PubChem CID162509450
Molecular FormulaC18H27Br2NO2
Molecular Weight449.23 g/mol
Exact Mass447.04
IUPAC Name[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
SMILESCN1CCC(C2(OC(=O)C(Br)Br)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C18H27Br2NO2/c1-21-4-2-13(3-5-21)18(23-17(22)16(19)20)14-7-11-6-12(9-14)10-15(18)8-11/h11-16H,2-10H2,1H3
InChIKeyNJTUHACBVXUTOU-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate?
The IUPAC name of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate (CID 162509450) is [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate.
What is the SMILES notation for [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate?
The canonical SMILES for [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate is CN1CCC(C2(OC(=O)C(Br)Br)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate?
The InChIKey is NJTUHACBVXUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br2NO2/c1-21-4-2-13(3-5-21)18(23-17(22)16(19)20)14-7-11-6-12(9-14)10-15(18)8-11/h11-16H,2-10H2,1H3.
What are the key properties of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate?
[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate has a molecular weight of 449.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate is sourced from PubChem (CID 162509450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).