CAS 166815-96-9|tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate|tert-Butyl 4-({[(4-methylphenyl)sulfonyl]-oxy}methyl)piperidine-1-carboxylate|tert-butyl 4-{[(4-methylbenz...

General Information

Structure

Molecular Formula

C₁₈H₂₇NO₅S

Molecular Mass

369.47568

Exact Mass

369.16099397

Charge

InChI

InChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3

InChIKey

DARTVAOOTJKHQW-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)S(=O)(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C

Isomeric Smiles

C1CN(CCC1COS(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.4330866

LogD (pH = 7.4)

3.4330866

Log P

3.4330866

Molar Refractivity

96.1735

Polarizability

38.382744

Polar Surface Area

72.91

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate

Synonyms

tert-Butyl 4-({[(4-methylphenyl)sulfonyl]-oxy}methyl)piperidine-1-carboxylatetert-butyl 4-({[(4-methylphenyl)sulfonyl]oxy}methyl)piperidine-1-carboxylateN-Boc-4-(4-Toluenesulfonyloxymethyl)piperidinetert-butyl 4-({[(4-methylbenzene)sulfonyl]oxy}methyl)piperidine-1-carboxylate

IUPAC Traditional name

tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID