methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate

C11H19NO6S2 — CID 115536276

IUPACmethyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H19NO6S2/c1-18-11(13)9-3-2-5-12(7-9)20(16,17)10-4-6-19(14,15)8-10/h9-10H,2-8H2,1H3/t9-,10?/m0/s1
InChIKeyIVQRAKMXGIXPGM-RGURZIINSA-N
MW325.41 g/mol
LogP-0.61
Rot. Bonds3

About methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 115536276) has the molecular formula C11H19NO6S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
PubChem CID115536276
Molecular FormulaC11H19NO6S2
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Namemethyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H19NO6S2/c1-18-11(13)9-3-2-5-12(7-9)20(16,17)10-4-6-19(14,15)8-10/h9-10H,2-8H2,1H3/t9-,10?/m0/s1
InChIKeyIVQRAKMXGIXPGM-RGURZIINSA-N
XLogP-0.61
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81126357
methyl 1-cyclopentylsulfonylpyrrolidine-3-carboxylate
CID 115602676
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
N-[[1-(1,1-dioxothiolan-3-yl)sulfonylpiperidin-4-yl]methyl]cyclopentanecarboxamide
CID 131897834
methyl 4-(1,1-dioxothian-4-yl)sulfonylmorpholine-2-carboxylate
CID 78926078
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate (CID 115536276) is methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IVQRAKMXGIXPGM-RGURZIINSA-N. The full InChI is InChI=1S/C11H19NO6S2/c1-18-11(13)9-3-2-5-12(7-9)20(16,17)10-4-6-19(14,15)8-10/h9-10H,2-8H2,1H3/t9-,10?/m0/s1.
What are the key properties of methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 115536276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).