ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate

C9H16ClNO4S — CID 86223059

IUPACethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(S(=O)(=O)Cl)CC1
InChIInChI=1S/C9H16ClNO4S/c1-3-15-8(12)9(2)4-6-11(7-5-9)16(10,13)14/h3-7H2,1-2H3
InChIKeyHJDXGGODTKBDKJ-UHFFFAOYSA-N
MW269.75 g/mol
LogP1.14
Rot. Bonds3

About ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate

ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate (PubChem CID 86223059) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate
PubChem CID86223059
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Nameethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(S(=O)(=O)Cl)CC1
InChIInChI=1S/C9H16ClNO4S/c1-3-15-8(12)9(2)4-6-11(7-5-9)16(10,13)14/h3-7H2,1-2H3
InChIKeyHJDXGGODTKBDKJ-UHFFFAOYSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Ethyl 1-(chlorosulfonyl)piperidine-4-carboxylate
CID 16228198
Methyl 1-(chlorosulfonyl)piperidine-4-carboxylate
CID 16228361
Ethyl 1-(fluorosulfonyl)piperidine-4-carboxylate
CID 122235964
[1-(Chlorosulfonyl)piperidin-4-yl]methyl acetate
CID 138040564
Ethyl 1-fluoro-4-methylpiperidine-4-carboxylate
CID 151731264
Ethyl 1-(dimethylsulfamoyl)piperidine-4-carboxylate
CID 670002
Ethyl 1-piperidin-1-ylsulfonylpiperidine-4-carboxylate
CID 4126641
Ethyl 2,2-dimethyl-4-piperidin-1-ylbutanoate
CID 21418128
Ethyl 1,4-dimethylpiperidine-4-carboxylate
CID 53428604
1-(3,3-Dimethyl-butyl)-piperidine-4-carboxylic Acid Ethyl Ester
CID 60692789
Diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate
CID 86000209

Frequently Asked Questions

What is the IUPAC name of ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate (CID 86223059) is ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(S(=O)(=O)Cl)CC1.
What is the InChIKey of ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate?
The InChIKey is HJDXGGODTKBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-3-15-8(12)9(2)4-6-11(7-5-9)16(10,13)14/h3-7H2,1-2H3.
What are the key properties of ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate?
ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate has a molecular weight of 269.75 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-chlorosulfonyl-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 86223059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).