tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C13H25NO5S — CID 22248052

IUPACtert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC1(COS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO5S/c1-12(2,3)19-11(15)14-8-6-13(4,7-9-14)10-18-20(5,16)17/h6-10H2,1-5H3
InChIKeyGPLDUALYAYSMEE-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 22248052) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID22248052
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nametert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC1(COS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO5S/c1-12(2,3)19-11(15)14-8-6-13(4,7-9-14)10-18-20(5,16)17/h6-10H2,1-5H3
InChIKeyGPLDUALYAYSMEE-UHFFFAOYSA-N
XLogP2.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.00
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

tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-methyl-4-[(1-methylsulfonylpropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104537826
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 156709813
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091
tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
CID 144606682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 22248052) is tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC1(COS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is GPLDUALYAYSMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-12(2,3)19-11(15)14-8-6-13(4,7-9-14)10-18-20(5,16)17/h6-10H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22248052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).