tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate

C11H21NO5S — CID 11403338

IUPACtert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[14CH2]CC(OS(C)(=O)=O)C[14CH2]1
InChIInChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3/i7+2,8+2
InChIKeyWOEQSXAIPTXOPY-SHGRYJKJSA-N
MW283.34 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate

tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate (PubChem CID 11403338) has the molecular formula C11H21NO5S and a molecular weight of 283.34 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate
PubChem CID11403338
Molecular FormulaC11H21NO5S
Molecular Weight283.34 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[14CH2]CC(OS(C)(=O)=O)C[14CH2]1
InChIInChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3/i7+2,8+2
InChIKeyWOEQSXAIPTXOPY-SHGRYJKJSA-N
XLogP1.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine
CID 4184869
N-Boc-3-mesyloxypiperidine
CID 568122
Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 2765838
tert-Butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 45789737
1-Piperidinecarboxylic acid, 3-(chlorosulfonyl)-, 1,1-dimethylethyl ester
CID 72213028
tert-Butyl 4-(2-((methanesulfonyl)oxy)ethyl)piperidine-1-carboxylate
CID 15229596
1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-4-sulfinate
CID 89881838
tert-Butyl 4-(((methylthio)carbonothioyl)oxy)piperidine-1-carboxylate
CID 90183300
4-Fluoro-4-(methylsulfonyloxymethyl)-1-piperidinecarboxylic acid tert-butyl ester
CID 22248402
(R)-1-N-Boc-3-methanesulfonyloxypiperidine
CID 29939737
Tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 45489898
Tert-butyl cis-3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate?
The IUPAC name of tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate (CID 11403338) is tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate is CC(C)(C)OC(=O)N1[14CH2]CC(OS(C)(=O)=O)C[14CH2]1.
What is the InChIKey of tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate?
The InChIKey is WOEQSXAIPTXOPY-SHGRYJKJSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3/i7+2,8+2.
What are the key properties of tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate?
tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate has a molecular weight of 283.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate is sourced from PubChem (CID 11403338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).