[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone

C13H22BrNO2 — CID 106839160

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone
SMILESCC(Br)C1CCN(C(=O)C2CCCCO2)CC1
InChIInChI=1S/C13H22BrNO2/c1-10(14)11-5-7-15(8-6-11)13(16)12-4-2-3-9-17-12/h10-12H,2-9H2,1H3
InChIKeyMAOQYEIPLBNDIU-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.58
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 106839160) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone
PubChem CID106839160
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone
SMILESCC(Br)C1CCN(C(=O)C2CCCCO2)CC1
InChIInChI=1S/C13H22BrNO2/c1-10(14)11-5-7-15(8-6-11)13(16)12-4-2-3-9-17-12/h10-12H,2-9H2,1H3
InChIKeyMAOQYEIPLBNDIU-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.58
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

[(2S)-oxolan-2-yl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 95627899
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
2-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]propanoic acid
CID 104892399
[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 80666631
[2-(1-aminoethyl)morpholin-4-yl]-(oxan-2-yl)methanone
CID 113285006
[(3R)-3-methylpyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 143794584
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone (CID 106839160) is [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone is CC(Br)C1CCN(C(=O)C2CCCCO2)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is MAOQYEIPLBNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-10(14)11-5-7-15(8-6-11)13(16)12-4-2-3-9-17-12/h10-12H,2-9H2,1H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 304.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 106839160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).