tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

C21H38N2O8S — CID 161341480

IUPACtert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO5S.C10H17NO3/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;4-7H2,1-3H3
InChIKeyVMSKTMJWUVAMBS-UHFFFAOYSA-N
MW478.61 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (PubChem CID 161341480) has the molecular formula C21H38N2O8S and a molecular weight of 478.61 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
PubChem CID161341480
Molecular FormulaC21H38N2O8S
Molecular Weight478.61 g/mol
Exact Mass478.23
IUPAC Nametert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO5S.C10H17NO3/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;4-7H2,1-3H3
InChIKeyVMSKTMJWUVAMBS-UHFFFAOYSA-N
XLogP2.95
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-{2-[4-(mesyloxy)piperidin-1-YL]-2-oxoethyl}piperidine-1-carboxylate
CID 11682864
[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-oxopiperidine-1-carboxylate
CID 67550729
Tert-butyl 4-(4-methylsulfonyloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 89006269
Tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate
CID 91584526
Tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate
CID 141247542
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
trans-1-Boc-4-fluoro-3-(methylsulfonyloxy)piperidine
CID 159086346
tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 159086347
Tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
CID 159976840
Tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 160461953
Tert-butyl 4-methyl-4-(4-methylsulfonyloxypiperidin-1-yl)piperidine-1-carboxylate
CID 176298610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (CID 161341480) is tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The InChIKey is VMSKTMJWUVAMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H17NO3/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;4-7H2,1-3H3.
What are the key properties of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate has a molecular weight of 478.61 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 161341480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).