2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one

C11H18BrNO2 — CID 164661059

IUPAC2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1C2CCC1COC2
InChIInChI=1S/C11H18BrNO2/c1-7(2)10(12)11(14)13-8-3-4-9(13)6-15-5-8/h7-10H,3-6H2,1-2H3
InChIKeyIJWXXPFJMCTJRZ-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.80
Rot. Bonds2

About 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one

2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one (PubChem CID 164661059) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
PubChem CID164661059
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1C2CCC1COC2
InChIInChI=1S/C11H18BrNO2/c1-7(2)10(12)11(14)13-8-3-4-9(13)6-15-5-8/h7-10H,3-6H2,1-2H3
InChIKeyIJWXXPFJMCTJRZ-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-bromopropan-1-one
CID 124677062
2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 126995610
3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154014382
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
CID 54261478
8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane
CID 58110399
2-bromo-3-methyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 66369961
2-bromo-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 107905266
8-(4-methylpent-1-en-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 131971586
4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83106807
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
azetidin-2-yl(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 164661076
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid
CID 156692159

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The IUPAC name of 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one (CID 164661059) is 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one is CC(C)C(Br)C(=O)N1C2CCC1COC2.
What is the InChIKey of 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The InChIKey is IJWXXPFJMCTJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-7(2)10(12)11(14)13-8-3-4-9(13)6-15-5-8/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one has a molecular weight of 276.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one is sourced from PubChem (CID 164661059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).