[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone

C11H18ClNO3 — CID 63393242

IUPAC[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
SMILESO=C(C1COCCO1)N1CCCC(CCl)C1
InChIInChI=1S/C11H18ClNO3/c12-6-9-2-1-3-13(7-9)11(14)10-8-15-4-5-16-10/h9-10H,1-8H2
InChIKeyWFDSAAPNCCXIOT-UHFFFAOYSA-N
MW247.72 g/mol
LogP0.88
Rot. Bonds2

About [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone

[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone (PubChem CID 63393242) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
PubChem CID63393242
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
SMILESO=C(C1COCCO1)N1CCCC(CCl)C1
InChIInChI=1S/C11H18ClNO3/c12-6-9-2-1-3-13(7-9)11(14)10-8-15-4-5-16-10/h9-10H,1-8H2
InChIKeyWFDSAAPNCCXIOT-UHFFFAOYSA-N
XLogP0.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1,4-dioxane-2-carbonyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 102557033
(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
CID 81125447
[3-(2-aminoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 114802188
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 114801433
[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 63395711
1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031794
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39243248
[2-(bromomethyl)morpholin-4-yl]-(1,4-dioxan-2-yl)methanone
CID 81211074
[3-(2-hydroxyethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 103855486
[(2R)-1,4-dioxan-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768695
[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 95777919
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1,4-dioxan-2-yl)methanone
CID 113222366

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone (CID 63393242) is [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone is O=C(C1COCCO1)N1CCCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone?
The InChIKey is WFDSAAPNCCXIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c12-6-9-2-1-3-13(7-9)11(14)10-8-15-4-5-16-10/h9-10H,1-8H2.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone?
[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone has a molecular weight of 247.72 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 63393242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).