2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C8H14BrNO2 — CID 53216148

IUPAC2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CBr)C[C@H](C)O1
InChIInChI=1S/C8H14BrNO2/c1-6-4-10(8(11)3-9)5-7(2)12-6/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyXMYVYNBQHMXEDC-KNVOCYPGSA-N
MW236.11 g/mol
LogP1.02
Rot. Bonds1

About 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 53216148) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID53216148
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CBr)C[C@H](C)O1
InChIInChI=1S/C8H14BrNO2/c1-6-4-10(8(11)3-9)5-7(2)12-6/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyXMYVYNBQHMXEDC-KNVOCYPGSA-N
XLogP1.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanium
CID 153278899
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
1-(2,6-dimethylmorpholin-4-yl)-3,3,3-trifluoropropan-1-one
CID 51076738
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylacetamide
CID 47030863
3-amino-1-(2,6-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 64684519
3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
CID 43120415
1-(2,6-dimethylmorpholin-4-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282275
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-ethoxyethanone
CID 2163030
1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131889002

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 53216148) is 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CBr)C[C@H](C)O1.
What is the InChIKey of 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is XMYVYNBQHMXEDC-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-6-4-10(8(11)3-9)5-7(2)12-6/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 236.11 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 53216148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).