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158469-74-0 | 1-Piperidinecarboxylic acid, 4-[1-hydroxy-1-[[(methylsulfonyl)oxy]methyl]-2-[(phenylmethyl)thio]ethyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS No: 158469-74-0 Catalog No: AG001Q7A MDL No:
Product Description
Catalog Number:
AG001Q7A
Chemical Name:
1-Piperidinecarboxylic acid, 4-[1-hydroxy-1-[[(methylsulfonyl)oxy]methyl]-2-[(phenylmethyl)thio]ethyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS Number:
158469-74-0
Molecular Formula:
C21H33NO6S2
Molecular Weight:
459.6198
IUPAC Name:
tert-butyl 4-[(2S)-1-benzylsulfanyl-2-hydroxy-3-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate
InChI:
InChI=1S/C21H33NO6S2/c1-20(2,3)28-19(23)22-12-10-18(11-13-22)21(24,15-27-30(4,25)26)16-29-14-17-8-6-5-7-9-17/h5-9,18,24H,10-16H2,1-4H3/t21-/m0/s1
InChI Key:
UINJMMOSHXWHCV-NRFANRHFSA-N
SMILES:
O=C(N1CCC(CC1)[C@](COS(=O)(=O)C)(CSCc1ccccc1)O)OC(C)(C)C
Properties
Complexity:
643
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
459.175g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
459.616g/mol
Monoisotopic Mass:
459.175g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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