diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate

C11H18ClNO6S — CID 86000209

IUPACdiethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN(S(=O)(=O)Cl)CC1
InChIInChI=1S/C11H18ClNO6S/c1-3-18-9(14)11(10(15)19-4-2)5-7-13(8-6-11)20(12,16)17/h3-8H2,1-2H3
InChIKeyYWTMPCNGSUXNHD-UHFFFAOYSA-N
MW327.79 g/mol
LogP0.68
Rot. Bonds5

About diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate

diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate (PubChem CID 86000209) has the molecular formula C11H18ClNO6S and a molecular weight of 327.79 g/mol. Its IUPAC name is diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate
PubChem CID86000209
Molecular FormulaC11H18ClNO6S
Molecular Weight327.79 g/mol
Exact Mass327.05
IUPAC Namediethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN(S(=O)(=O)Cl)CC1
InChIInChI=1S/C11H18ClNO6S/c1-3-18-9(14)11(10(15)19-4-2)5-7-13(8-6-11)20(12,16)17/h3-8H2,1-2H3
InChIKeyYWTMPCNGSUXNHD-UHFFFAOYSA-N
XLogP0.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
CID 124626361
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
CID 59509497
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
ethyl 4-(aminomethyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 70833458
ethyl 1-methylsulfonylcyclopentane-1-carboxylate
CID 99996897

Frequently Asked Questions

What is the IUPAC name of diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate?
The IUPAC name of diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate (CID 86000209) is diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate?
The canonical SMILES for diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCN(S(=O)(=O)Cl)CC1.
What is the InChIKey of diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate?
The InChIKey is YWTMPCNGSUXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO6S/c1-3-18-9(14)11(10(15)19-4-2)5-7-13(8-6-11)20(12,16)17/h3-8H2,1-2H3.
What are the key properties of diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate?
diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate has a molecular weight of 327.79 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate is sourced from PubChem (CID 86000209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).