3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane

C17H28BrNO — CID 102900857

IUPAC3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESBrC1CC2CCC(C1)N2CC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H28BrNO/c18-13-10-14-4-5-15(11-13)19(14)12-16-6-9-17(20-16)7-2-1-3-8-17/h13-16H,1-12H2
InChIKeyXJELVAPKIUYNKC-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.26
Rot. Bonds2

About 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 102900857) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID102900857
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESBrC1CC2CCC(C1)N2CC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H28BrNO/c18-13-10-14-4-5-15(11-13)19(14)12-16-6-9-17(20-16)7-2-1-3-8-17/h13-16H,1-12H2
InChIKeyXJELVAPKIUYNKC-UHFFFAOYSA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 102900857) is 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane is BrC1CC2CCC(C1)N2CC1CCC2(CCCCC2)O1.
What is the InChIKey of 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is XJELVAPKIUYNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c18-13-10-14-4-5-15(11-13)19(14)12-16-6-9-17(20-16)7-2-1-3-8-17/h13-16H,1-12H2.
What are the key properties of 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 342.32 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(1-oxaspiro[4.5]decan-2-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 102900857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).