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

C9H16BrNO2 — CID 124552619

IUPAC(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)Br)C[C@@H](C)O1
InChIInChI=1S/C9H16BrNO2/c1-6-4-11(5-7(2)13-6)9(12)8(3)10/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyKVAHQSIBLJWSIJ-PRJMDXOYSA-N
MW250.14 g/mol
LogP1.41
Rot. Bonds1

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

(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 124552619) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID124552619
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)Br)C[C@@H](C)O1
InChIInChI=1S/C9H16BrNO2/c1-6-4-11(5-7(2)13-6)9(12)8(3)10/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyKVAHQSIBLJWSIJ-PRJMDXOYSA-N
XLogP1.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one with MolForge

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Related Compounds

2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 107905419
1,2-bis(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78786496
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methoxypropan-1-one
CID 103932975
3-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
CID 104958278
(2S,3R)-2-amino-1-(2,6-dimethylmorpholin-4-yl)-3-methoxybutan-1-one
CID 134519515
2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 107905567
3-amino-1-(2,6-dimethylmorpholin-4-yl)-2-methoxypropan-1-one
CID 106110973
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
(6R)-6-methyl-4-(2-methylpropanoyl)morpholine-2-carboxylic acid
CID 103932864
2-amino-1-(2,6-dimethylmorpholin-4-yl)pentan-1-one
CID 43649994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 124552619) is (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@H](C)Br)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is KVAHQSIBLJWSIJ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-6-4-11(5-7(2)13-6)9(12)8(3)10/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1.
What are the key properties of (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 250.14 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 124552619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).