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160586-68-5 | 1-Piperidinecarboxylic acid, 4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, phenylmethyl ester
CAS No: 160586-68-5 Catalog No: AG001S17 MDL No:MFCD09054710
Product Description
Catalog Number:
AG001S17
Chemical Name:
1-Piperidinecarboxylic acid, 4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, phenylmethyl ester
CAS Number:
160586-68-5
Molecular Formula:
C21H25NO5S
Molecular Weight:
403.4919
MDL Number:
MFCD09054710
IUPAC Name:
benzyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
InChI:
InChI=1S/C21H25NO5S/c1-17-7-9-20(10-8-17)28(24,25)27-16-19-11-13-22(14-12-19)21(23)26-15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
InChI Key:
JLWNIBRSVNTKHT-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OCC1CCN(CC1)C(=O)OCc1ccccc1
Properties
Complexity:
580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.145g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.493g/mol
Monoisotopic Mass:
403.145g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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