(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C8H12BrNO — CID 98087208

IUPAC(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@@H]1[C@H](Br)C(=O)C2
InChIInChI=1S/C8H12BrNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m1/s1
InChIKeyVHNXFKTYNFJDKY-JKMUOGBPSA-N
MW218.09 g/mol
LogP1.19
Rot. Bonds

About (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98087208) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98087208
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@@H]1[C@H](Br)C(=O)C2
InChIInChI=1S/C8H12BrNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m1/s1
InChIKeyVHNXFKTYNFJDKY-JKMUOGBPSA-N
XLogP1.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.19
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 (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 98087208) is (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC[C@@H]1[C@H](Br)C(=O)C2.
What is the InChIKey of (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is VHNXFKTYNFJDKY-JKMUOGBPSA-N. The full InChI is InChI=1S/C8H12BrNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m1/s1.
What are the key properties of (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 218.09 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98087208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).