5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one

C12H22BrNO2 — CID 107910812

IUPAC5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
SMILESCOC1(C)CCCN(C(=O)CCCCBr)C1
InChIInChI=1S/C12H22BrNO2/c1-12(16-2)7-5-9-14(10-12)11(15)6-3-4-8-13/h3-10H2,1-2H3
InChIKeyGKHSYOWYHLFAAZ-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.58
Rot. Bonds5

About 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one

5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one (PubChem CID 107910812) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
PubChem CID107910812
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Name5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
SMILESCOC1(C)CCCN(C(=O)CCCCBr)C1
InChIInChI=1S/C12H22BrNO2/c1-12(16-2)7-5-9-14(10-12)11(15)6-3-4-8-13/h3-10H2,1-2H3
InChIKeyGKHSYOWYHLFAAZ-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one (CID 107910812) is 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one is COC1(C)CCCN(C(=O)CCCCBr)C1.
What is the InChIKey of 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
The InChIKey is GKHSYOWYHLFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-12(16-2)7-5-9-14(10-12)11(15)6-3-4-8-13/h3-10H2,1-2H3.
What are the key properties of 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 292.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 107910812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).