ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate

C12H21NO6S2 — CID 115539005

IUPACethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO6S2/c1-2-19-12(14)11-5-3-4-7-13(11)21(17,18)10-6-8-20(15,16)9-10/h10-11H,2-9H2,1H3
InChIKeyNBQLQQFSXLGOCC-UHFFFAOYSA-N
MW339.44 g/mol
LogP-0.08
Rot. Bonds4

About ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate

ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 115539005) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
PubChem CID115539005
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Nameethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO6S2/c1-2-19-12(14)11-5-3-4-7-13(11)21(17,18)10-6-8-20(15,16)9-10/h10-11H,2-9H2,1H3
InChIKeyNBQLQQFSXLGOCC-UHFFFAOYSA-N
XLogP-0.08
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate
CID 79836478
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 66263114
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate
CID 94810365
2-(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342838
ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
CID 43362367
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl 1-[1-hydroxypropan-2-yl(methyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 112548538
CID 59417753
CID 59417753
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate (CID 115539005) is ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is NBQLQQFSXLGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S2/c1-2-19-12(14)11-5-3-4-7-13(11)21(17,18)10-6-8-20(15,16)9-10/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 115539005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).