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85181-38-0 | (1r,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate hydrochloride(1:1)
CAS No: 85181-38-0 Catalog No: AG004MWQ MDL No:
Product Description
Catalog Number:
AG004MWQ
Chemical Name:
(1r,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate hydrochloride(1:1)
CAS Number:
85181-38-0
Molecular Formula:
C17H24ClNO2
Molecular Weight:
309.8310
IUPAC Name:
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate;hydrochloride
InChI:
InChI=1S/C17H23NO2.ClH/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3;/h6-8,14-16H,4-5,9-10H2,1-3H3;1H/t14-,15+,16?;
InChI Key:
FBJOIDSZBBTUOV-JXMYBXCISA-N
SMILES:
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c1cc(C)cc(c1)C.Cl
UNII:
6R9A98I18O
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
309.15g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.834g/mol
Monoisotopic Mass:
309.15g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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