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

C17H25NO5S — CID 22243788

IUPACtert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-11-9-14(10-12-18)13-22-24(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyLONALLYXGQFUHK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.04
Rot. Bonds4

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

tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 22243788) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID22243788
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nametert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-11-9-14(10-12-18)13-22-24(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyLONALLYXGQFUHK-UHFFFAOYSA-N
XLogP3.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.04
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-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate (CID 22243788) is tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is LONALLYXGQFUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-11-9-14(10-12-18)13-22-24(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).