1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone

C13H22ClNO — CID 102961260

IUPAC1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone
SMILESCC1CCN(C(=O)CC2CCCC2)CC1Cl
InChIInChI=1S/C13H22ClNO/c1-10-6-7-15(9-12(10)14)13(16)8-11-4-2-3-5-11/h10-12H,2-9H2,1H3
InChIKeyPVYAZFKXTBANOF-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.04
Rot. Bonds2

About 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone

1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone (PubChem CID 102961260) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone
PubChem CID102961260
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone
SMILESCC1CCN(C(=O)CC2CCCC2)CC1Cl
InChIInChI=1S/C13H22ClNO/c1-10-6-7-15(9-12(10)14)13(16)8-11-4-2-3-5-11/h10-12H,2-9H2,1H3
InChIKeyPVYAZFKXTBANOF-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 103745565
2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292
2-cyclobutyl-1-[3-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 103161329
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553
2-cyclopentyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260330
2-cyclopentyl-1-[3-methyl-4-(propylamino)piperidin-1-yl]ethanone
CID 114498667
1-(3-chloro-4-methylpiperidin-1-yl)decan-1-one
CID 102961471
1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 102961397
(3-chloro-4-methylpiperidin-1-yl)-cyclobutylmethanone
CID 102961823
1-(3-amino-4-methylpyrrolidin-1-yl)-2-cyclohexylethanone
CID 103576127
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 119260296

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone?
The IUPAC name of 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone (CID 102961260) is 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone.
What is the SMILES notation for 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone?
The canonical SMILES for 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone is CC1CCN(C(=O)CC2CCCC2)CC1Cl.
What is the InChIKey of 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone?
The InChIKey is PVYAZFKXTBANOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c1-10-6-7-15(9-12(10)14)13(16)8-11-4-2-3-5-11/h10-12H,2-9H2,1H3.
What are the key properties of 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone?
1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone has a molecular weight of 243.78 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone is sourced from PubChem (CID 102961260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).