2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one

C9H16BrNO2 — CID 107216836

IUPAC2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C9H16BrNO2/c1-2-8(10)9(13)11-5-3-4-7(12)6-11/h7-8,12H,2-6H2,1H3/t7-,8?/m0/s1
InChIKeyXQKQTWAEZDJAOF-JAMMHHFISA-N
MW250.14 g/mol
LogP1.14
Rot. Bonds2

About 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one

2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one (PubChem CID 107216836) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
PubChem CID107216836
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C9H16BrNO2/c1-2-8(10)9(13)11-5-3-4-7(12)6-11/h7-8,12H,2-6H2,1H3/t7-,8?/m0/s1
InChIKeyXQKQTWAEZDJAOF-JAMMHHFISA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-hydroxypiperidin-1-yl)butan-1-one
CID 62854840
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 107216545
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
CID 102956877
3-amino-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
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1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
1-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dimethylbutan-1-one
CID 107224947
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
CID 102956862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one (CID 107216836) is 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one is CCC(Br)C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one?
The InChIKey is XQKQTWAEZDJAOF-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-2-8(10)9(13)11-5-3-4-7(12)6-11/h7-8,12H,2-6H2,1H3/t7-,8?/m0/s1.
What are the key properties of 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one?
2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one has a molecular weight of 250.14 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 107216836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).