methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate

C12H21NO6S2 — CID 79836478

IUPACmethyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO6S2/c1-19-12(14)11-4-2-3-7-13(11)21(17,18)10-5-8-20(15,16)9-6-10/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyGHYMIGLTLAPJLN-LLVKDONJSA-N
MW339.44 g/mol
LogP-0.08
Rot. Bonds3

About methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate

methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 79836478) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate
PubChem CID79836478
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Namemethyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO6S2/c1-19-12(14)11-4-2-3-7-13(11)21(17,18)10-5-8-20(15,16)9-6-10/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyGHYMIGLTLAPJLN-LLVKDONJSA-N
XLogP-0.08
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 66263114
ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
CID 115539005
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
methyl 1-(1,1-dioxothiolan-3-yl)piperidine-2-carboxylate
CID 115279161
methyl 1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410317
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
1-[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 63255342
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl 4-(1,1-dioxothian-4-yl)sulfonylmorpholine-2-carboxylate
CID 78926078
methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
CID 115536276
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate (CID 79836478) is methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is GHYMIGLTLAPJLN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21NO6S2/c1-19-12(14)11-4-2-3-7-13(11)21(17,18)10-5-8-20(15,16)9-6-10/h10-11H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate?
methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 79836478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).