[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone

C13H22ClNO2 — CID 63395711

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCCC(CCCl)C1
InChIInChI=1S/C13H22ClNO2/c14-7-6-11-4-3-8-15(10-11)13(16)12-5-1-2-9-17-12/h11-12H,1-10H2
InChIKeyWZWYFEIMKZDSJZ-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.42
Rot. Bonds3

About [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone

[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 63395711) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
PubChem CID63395711
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCCC(CCCl)C1
InChIInChI=1S/C13H22ClNO2/c14-7-6-11-4-3-8-15(10-11)13(16)12-5-1-2-9-17-12/h11-12H,1-10H2
InChIKeyWZWYFEIMKZDSJZ-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.42
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

[3-(2-hydroxyethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 103855486
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39243248
[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63395841
[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 80666631
1-(oxane-2-carbonyl)-3-[(sulfamoylamino)methyl]piperidine
CID 62213043
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 63393242
N-[[(3R)-1-[(2S)-oxolane-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 94029567
[(3R)-3-aminopyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94339947
[3-(5-aminopentyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 168813787
[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 55185740
(3S)-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 42257273

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone (CID 63395711) is [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone is O=C(C1CCCCO1)N1CCCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is WZWYFEIMKZDSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2/c14-7-6-11-4-3-8-15(10-11)13(16)12-5-1-2-9-17-12/h11-12H,1-10H2.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone?
[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 259.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 63395711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).