ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate

C12H22N2O4S2 — CID 94810365

IUPACethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H22N2O4S2/c1-2-18-12(15)11-5-3-4-6-14(11)20(16,17)13-7-9-19-10-8-13/h11H,2-10H2,1H3/t11-/m1/s1
InChIKeyCQTWRUYHWDIOIU-LLVKDONJSA-N
MW322.45 g/mol
LogP0.70
Rot. Bonds4

About ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate

ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate (PubChem CID 94810365) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate
PubChem CID94810365
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Nameethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H22N2O4S2/c1-2-18-12(15)11-5-3-4-6-14(11)20(16,17)13-7-9-19-10-8-13/h11H,2-10H2,1H3/t11-/m1/s1
InChIKeyCQTWRUYHWDIOIU-LLVKDONJSA-N
XLogP0.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
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ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 63871963
ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 43589603
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 82755269
ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
CID 43362367
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 42956034
ethyl 1-[(2-amino-2-methylpropyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 115303483
CID 59417753
CID 59417753

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate (CID 94810365) is ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCSCC1.
What is the InChIKey of ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate?
The InChIKey is CQTWRUYHWDIOIU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c1-2-18-12(15)11-5-3-4-6-14(11)20(16,17)13-7-9-19-10-8-13/h11H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate?
ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 94810365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).