[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H19Cl2NO3 — CID 55319161

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2(C)CC2(Cl)Cl)CC1
InChIInChI=1S/C13H19Cl2NO3/c1-9-3-5-16(6-4-9)10(17)7-19-11(18)12(2)8-13(12,14)15/h9H,3-8H2,1-2H3
InChIKeyXTUITKSNEHGFTH-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.37
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 55319161) has the molecular formula C13H19Cl2NO3 and a molecular weight of 308.21 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID55319161
Molecular FormulaC13H19Cl2NO3
Molecular Weight308.21 g/mol
Exact Mass307.07
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2(C)CC2(Cl)Cl)CC1
InChIInChI=1S/C13H19Cl2NO3/c1-9-3-5-16(6-4-9)10(17)7-19-11(18)12(2)8-13(12,14)15/h9H,3-8H2,1-2H3
InChIKeyXTUITKSNEHGFTH-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454652
2-aminooxy-1-(4-methylpiperidin-1-yl)ethanone
CID 83967675
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634951
[2-(methylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319053
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
2-(methoxymethoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 143192763
2-(2-amino-2-methylpropoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 82353212
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone;propane
CID 153363552
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646373

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 55319161) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1CCN(C(=O)COC(=O)C2(C)CC2(Cl)Cl)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is XTUITKSNEHGFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO3/c1-9-3-5-16(6-4-9)10(17)7-19-11(18)12(2)8-13(12,14)15/h9H,3-8H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 308.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 55319161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).