2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one

C10H18BrNO2 — CID 102956877

IUPAC2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(OC)C1
InChIInChI=1S/C10H18BrNO2/c1-3-9(11)10(13)12-6-4-5-8(7-12)14-2/h8-9H,3-7H2,1-2H3
InChIKeyAVTDOOWKEOFTNN-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.80
Rot. Bonds3

About 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one

2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one (PubChem CID 102956877) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
PubChem CID102956877
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(OC)C1
InChIInChI=1S/C10H18BrNO2/c1-3-9(11)10(13)12-6-4-5-8(7-12)14-2/h8-9H,3-7H2,1-2H3
InChIKeyAVTDOOWKEOFTNN-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
CID 107216836
2-bromo-1-(3-hydroxypiperidin-1-yl)butan-1-one
CID 62854840
2-amino-1-(3-methoxypiperidin-1-yl)-3-methylpentan-1-one;hydrochloride
CID 119729761
(2S)-2-chloro-1-[(3S)-3-methoxypiperidin-1-yl]propan-1-one
CID 129410228
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
CID 102956862
3-(ethylamino)-1-(3-methoxypiperidin-1-yl)-2-methylpropan-1-one
CID 102957635
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
2-amino-1-(3-methoxypiperidin-1-yl)ethanone
CID 66564450
1-(3-methoxypiperidin-1-yl)-2-(methylamino)ethanone
CID 103809291
3-methoxypiperidine-1-carbonyl chloride
CID 102969135
3-amino-1-(3-ethoxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106112639

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one (CID 102956877) is 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one is CCC(Br)C(=O)N1CCCC(OC)C1.
What is the InChIKey of 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one?
The InChIKey is AVTDOOWKEOFTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-3-9(11)10(13)12-6-4-5-8(7-12)14-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one?
2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one has a molecular weight of 264.16 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 102956877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).