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101711-00-6 | Benzeneacetic acid, α-hydroxy-α-(1-methylethyl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101711-00-6 Catalog No: AG0005AM MDL No:
Product Description
Catalog Number:
AG0005AM
Chemical Name:
Benzeneacetic acid, α-hydroxy-α-(1-methylethyl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101711-00-6
Molecular Formula:
C19H27NO3
Molecular Weight:
317.4226
IUPAC Name:
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-3-methyl-2-phenylbutanoate
InChI:
InChI=1S/C19H27NO3/c1-13(2)19(22,16-7-5-4-6-8-16)18(21)23-17-14(3)20-11-9-15(17)10-12-20/h4-8,13-15,17,22H,9-12H2,1-3H3
InChI Key:
MLORIUYYKBHBAX-UHFFFAOYSA-N
SMILES:
CC1N2CCC(C1OC(=O)C(c1ccccc1)(C(C)C)O)CC2
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.199g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.429g/mol
Monoisotopic Mass:
317.199g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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