1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone

C11H18BrNO2 — CID 80660576

IUPAC1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1CCCC(Br)C1
InChIInChI=1S/C11H18BrNO2/c12-9-3-1-5-13(8-9)11(14)7-10-4-2-6-15-10/h9-10H,1-8H2
InChIKeyXQIWQCCBJRQFNA-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.94
Rot. Bonds2

About 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone

1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone (PubChem CID 80660576) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
PubChem CID80660576
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1CCCC(Br)C1
InChIInChI=1S/C11H18BrNO2/c12-9-3-1-5-13(8-9)11(14)7-10-4-2-6-15-10/h9-10H,1-8H2
InChIKeyXQIWQCCBJRQFNA-UHFFFAOYSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.94
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

1-(3-aminopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
CID 65160580
1-[2-(oxolan-2-yl)acetyl]piperidine-3-sulfonamide
CID 64867820
3-[(3R)-1-[2-[(2R)-oxolan-2-yl]acetyl]piperidin-3-yl]propanoic acid
CID 124512411
2-[(2S)-4-[2-[(2R)-oxolan-2-yl]acetyl]morpholin-2-yl]acetic acid
CID 124515284
1-[2-(aminomethyl)morpholin-4-yl]-2-(oxolan-2-yl)ethanone
CID 65152128
(2R)-4-[2-[(2S)-oxolan-2-yl]acetyl]morpholine-2-carboxylic acid
CID 124512416
1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone
CID 80661364
3-[(3R)-1-[2-[(2R)-oxan-2-yl]acetyl]piperidin-3-yl]propanoic acid
CID 124517290
1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95734342
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160440
3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid
CID 81043092
1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone
CID 80660566

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone (CID 80660576) is 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone is O=C(CC1CCCO1)N1CCCC(Br)C1.
What is the InChIKey of 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone?
The InChIKey is XQIWQCCBJRQFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c12-9-3-1-5-13(8-9)11(14)7-10-4-2-6-15-10/h9-10H,1-8H2.
What are the key properties of 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone?
1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone has a molecular weight of 276.17 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 80660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).