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1313716-46-9 | Benzeneacetic acid, α-[[(methylsulfonyl)oxy]methyl]-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)-
CAS No: 1313716-46-9 Catalog No: AG000W1F MDL No:MFCD19441827
Product Description
Catalog Number:
AG000W1F
Chemical Name:
Benzeneacetic acid, α-[[(methylsulfonyl)oxy]methyl]-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)-
CAS Number:
1313716-46-9
Molecular Formula:
C18H25NO5S
Molecular Weight:
367.4598
MDL Number:
MFCD19441827
IUPAC Name:
[(2S)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl] 3-methylsulfonyl-2-phenylpropanoate
InChI:
InChI=1S/C17H23NO4S/c1-18-13-8-9-15(18)16(10-13)22-17(19)14(11-23(2,20)21)12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13?,14?,15?,16-/m0/s1
InChI Key:
PMDYMFNHVLPGQE-AUSYRVNMSA-N
SMILES:
O=C([C@@H](c1ccccc1)COS(=O)(=O)C)OC1CC2CCC(C1)N2C
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
337.135g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.434g/mol
Monoisotopic Mass:
337.135g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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