1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

C13H24ClNO2 — CID 112603975

IUPAC1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C13H24ClNO2/c1-13(2,3)17-10-12(16)15-8-4-5-11(9-15)6-7-14/h11H,4-10H2,1-3H3
InChIKeyYDCDVDKKEKSHFI-UHFFFAOYSA-N
MW261.79 g/mol
LogP2.67
Rot. Bonds4

About 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 112603975) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
PubChem CID112603975
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC Name1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C13H24ClNO2/c1-13(2,3)17-10-12(16)15-8-4-5-11(9-15)6-7-14/h11H,4-10H2,1-3H3
InChIKeyYDCDVDKKEKSHFI-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 52.67
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

1-[3-(2-chloroethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63396138
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968617
N-methyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperidine-3-carboxamide
CID 103944365
1-(4-methylazepan-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112605170
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
2-chloro-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216511
[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63395841
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292
2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 112603975) is 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.
What is the SMILES notation for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The canonical SMILES for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is CC(C)(C)OCC(=O)N1CCCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The InChIKey is YDCDVDKKEKSHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO2/c1-13(2,3)17-10-12(16)15-8-4-5-11(9-15)6-7-14/h11H,4-10H2,1-3H3.
What are the key properties of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 261.79 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 112603975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).