1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone

C12H20ClNO2 — CID 65159488

IUPAC1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1CCCCC1CCl
InChIInChI=1S/C12H20ClNO2/c13-9-10-4-1-2-6-14(10)12(15)8-11-5-3-7-16-11/h10-11H,1-9H2
InChIKeyRYZIAEQJZLERBT-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.18
Rot. Bonds3

About 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone

1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone (PubChem CID 65159488) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone
PubChem CID65159488
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1CCCCC1CCl
InChIInChI=1S/C12H20ClNO2/c13-9-10-4-1-2-6-14(10)12(15)8-11-5-3-7-16-11/h10-11H,1-9H2
InChIKeyRYZIAEQJZLERBT-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.18
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-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124512417
1-[2-[2-(methylamino)ethyl]piperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160147
1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid
CID 65156903
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753
3-amino-N-[[1-[2-(oxolan-2-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578616
methyl (2R)-1-[2-(oxolan-2-yl)acetyl]piperidine-2-carboxylate
CID 79832834
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone;hydrochloride
CID 119259949
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95605673
3-[1-[3-(oxolan-2-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 62217111
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951763
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
(3R)-4-[2-[(2R)-oxolan-2-yl]acetyl]morpholine-3-carboxylic acid
CID 124513583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone (CID 65159488) is 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone is O=C(CC1CCCO1)N1CCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone?
The InChIKey is RYZIAEQJZLERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c13-9-10-4-1-2-6-14(10)12(15)8-11-5-3-7-16-11/h10-11H,1-9H2.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone?
1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone has a molecular weight of 245.75 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 65159488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).