[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone

C12H20ClNO — CID 63395841

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCCC(CCCl)C1
InChIInChI=1S/C12H20ClNO/c13-7-6-10-3-2-8-14(9-10)12(15)11-4-1-5-11/h10-11H,1-9H2
InChIKeyCIZLUTBYYSGXFZ-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.65
Rot. Bonds3

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

[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone (PubChem CID 63395841) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
PubChem CID63395841
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCCC(CCCl)C1
InChIInChI=1S/C12H20ClNO/c13-7-6-10-3-2-8-14(9-10)12(15)11-4-1-5-11/h10-11H,1-9H2
InChIKeyCIZLUTBYYSGXFZ-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63766706
(4-aminocyclohexyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107216903
[3-(2-hydroxyethyl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 89469188
[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 63395711
[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 114801187
cyclopropyl-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 43589536
[3-(aminomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 65019049
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226669
cyclopropyl-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 176933785
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]acetic acid
CID 62691115
[3-(aminomethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260151
1-[3-[2-[1-(cyclopropanecarbonyl)piperidin-3-yl]ethyl]piperidin-1-yl]-2-methylpropan-1-one
CID 68633970

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone (CID 63395841) is [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone?
The InChIKey is CIZLUTBYYSGXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c13-7-6-10-3-2-8-14(9-10)12(15)11-4-1-5-11/h10-11H,1-9H2.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone?
[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 229.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 63395841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).