tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate

C13H25NO5S — CID 23282886

IUPACtert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(OS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO5S/c1-10(19-20(5,16)17)11-6-8-14(9-7-11)12(15)18-13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyIRFCMVHKGVYWPT-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate

tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate (PubChem CID 23282886) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
PubChem CID23282886
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nametert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(OS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO5S/c1-10(19-20(5,16)17)11-6-8-14(9-7-11)12(15)18-13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyIRFCMVHKGVYWPT-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-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 86639836
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-(1-methylsulfonyloxypropoxy)piperidine-1-carboxylate
CID 57059338
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
methyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phosphinous acid
CID 142458363
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
CID 11453932
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate
CID 168903225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate (CID 23282886) is tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate is CC(OS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The InChIKey is IRFCMVHKGVYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-10(19-20(5,16)17)11-6-8-14(9-7-11)12(15)18-13(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate?
tert-butyl 4-(1-methylsulfonyloxyethyl)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-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 23282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).