ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate

C10H18ClNO4S — CID 107650934

IUPACethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C10H18ClNO4S/c1-2-16-10(13)9-3-6-12(7-4-9)17(14,15)8-5-11/h9H,2-8H2,1H3
InChIKeyDXFSUUGRIZVGAV-UHFFFAOYSA-N
MW283.78 g/mol
LogP0.83
Rot. Bonds5

About ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate

ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate (PubChem CID 107650934) has the molecular formula C10H18ClNO4S and a molecular weight of 283.78 g/mol. Its IUPAC name is ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate
PubChem CID107650934
Molecular FormulaC10H18ClNO4S
Molecular Weight283.78 g/mol
Exact Mass283.06
IUPAC Nameethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C10H18ClNO4S/c1-2-16-10(13)9-3-6-12(7-4-9)17(14,15)8-5-11/h9H,2-8H2,1H3
InChIKeyDXFSUUGRIZVGAV-UHFFFAOYSA-N
XLogP0.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-(3-methoxypropylsulfonyl)piperidine-4-carboxylate
CID 55173077
ethyl 1-(diethylsulfamoyl)piperidine-4-carboxylate
CID 43409802
ethyl 1-(4-aminopiperidin-1-yl)sulfonylpiperidine-4-carboxylate;hydrochloride
CID 177052799
ethyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylate
CID 23959675
ethyl 1-(propan-2-ylsulfamoyl)piperidine-4-carboxylate
CID 60731767
1-(2-chloroethylsulfonyl)-4-methylpiperidine
CID 60722884
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-4-carboxylate
CID 43502025
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate (CID 107650934) is ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)CCCl)CC1.
What is the InChIKey of ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is DXFSUUGRIZVGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO4S/c1-2-16-10(13)9-3-6-12(7-4-9)17(14,15)8-5-11/h9H,2-8H2,1H3.
What are the key properties of ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate?
ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 283.78 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 107650934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).