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Home > Other Heterocycles > 85181-40-4
85181-40-4 | Benzoic acid,3,5-dimethyl-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CAS No: 85181-40-4 Catalog No: AG004WCA MDL No:
Product Description
Catalog Number:
AG004WCA
Chemical Name:
Benzoic acid,3,5-dimethyl-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CAS Number:
85181-40-4
Molecular Formula:
C17H23NO2
Molecular Weight:
273.3700
IUPAC Name:
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
InChI:
InChI=1S/C17H23NO2/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/t14-,15+,16?
InChI Key:
HDDNYFLPWFSBLN-XYPWUTKMSA-N
SMILES:
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c1cc(C)cc(c1)C
UNII:
04B48I6VHR
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
273.173g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.376g/mol
Monoisotopic Mass:
273.173g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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