2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one

C11H20BrNO2 — CID 102956862

IUPAC2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCC(C)C(OC)C1
InChIInChI=1S/C11H20BrNO2/c1-4-9(12)11(14)13-6-5-8(2)10(7-13)15-3/h8-10H,4-7H2,1-3H3
InChIKeyWCLJXLJAJZSVKJ-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.04
Rot. Bonds3

About 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one

2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one (PubChem CID 102956862) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
PubChem CID102956862
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCC(C)C(OC)C1
InChIInChI=1S/C11H20BrNO2/c1-4-9(12)11(14)13-6-5-8(2)10(7-13)15-3/h8-10H,4-7H2,1-3H3
InChIKeyWCLJXLJAJZSVKJ-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.04
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-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
CID 102956877
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 107216545
(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 102957351
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-(cyclopentylamino)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102957365
3-methoxy-4-methyl-N-propylpiperidine-1-carboxamide
CID 102674016
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
CID 102956855
1-(3-methoxy-4-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 154754039
2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 102957694
2-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]hexanoic acid
CID 102962543
(1-aminocyclopropyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102957458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one (CID 102956862) is 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one is CCC(Br)C(=O)N1CCC(C)C(OC)C1.
What is the InChIKey of 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is WCLJXLJAJZSVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-4-9(12)11(14)13-6-5-8(2)10(7-13)15-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one?
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 278.19 g/mol, XLogP of 2.04, 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-methoxy-4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 102956862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).