1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone

C13H22BrNO2 — CID 112604019

IUPAC1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H22BrNO2/c1-13(2,3)17-8-12(16)15-10-4-5-11(15)7-9(14)6-10/h9-11H,4-8H2,1-3H3
InChIKeyDHZCGDDJZBEBFA-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.72
Rot. Bonds2

About 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 112604019) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

Compound Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
PubChem CID112604019
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H22BrNO2/c1-13(2,3)17-8-12(16)15-10-4-5-11(15)7-9(14)6-10/h9-11H,4-8H2,1-3H3
InChIKeyDHZCGDDJZBEBFA-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone with MolForge

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Related Compounds

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone
CID 80677382
1-(2-methylaziridin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 167346885
1-[(1R,5S)-3-(aminomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methoxyethanone
CID 167782690
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603383
2-[(2-methylpropan-2-yl)oxy]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 112604725
1-(2,4-dimethylpyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968533
1-(4-methoxypiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112604331
1-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperidine-2-carboxamide
CID 112604323
1-(2,5-dimethylpiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112605480
1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 137444320
1-(4-methoxy-2-methylpiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 114221624

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 112604019) is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone.
What is the SMILES notation for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The canonical SMILES for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone is CC(C)(C)OCC(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The InChIKey is DHZCGDDJZBEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-13(2,3)17-8-12(16)15-10-4-5-11(15)7-9(14)6-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 304.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 112604019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).