2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one

C10H18BrNO2 — CID 43578889

IUPAC2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCCC(O)C1
InChIInChI=1S/C10H18BrNO2/c1-7(2)9(11)10(14)12-5-3-4-8(13)6-12/h7-9,13H,3-6H2,1-2H3
InChIKeyPSBRMMCNMOKNBS-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.39
Rot. Bonds2

About 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one

2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one (PubChem CID 43578889) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one
PubChem CID43578889
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCCC(O)C1
InChIInChI=1S/C10H18BrNO2/c1-7(2)9(11)10(14)12-5-3-4-8(13)6-12/h7-9,13H,3-6H2,1-2H3
InChIKeyPSBRMMCNMOKNBS-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one (CID 43578889) is 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCCC(O)C1.
What is the InChIKey of 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one?
The InChIKey is PSBRMMCNMOKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-7(2)9(11)10(14)12-5-3-4-8(13)6-12/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one?
2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one has a molecular weight of 264.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 43578889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).