tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C12H23NO5S — CID 22647269

IUPACtert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16/h10H,5-9H2,1-4H3
InChIKeyNEZJCDLNARUJSX-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.61
Rot. Bonds3

About tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 22647269) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID22647269
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Nametert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16/h10H,5-9H2,1-4H3
InChIKeyNEZJCDLNARUJSX-UHFFFAOYSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.61
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 (3S)-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057054
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 89323533
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 22647269) is tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is NEZJCDLNARUJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22647269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).