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101931-96-8 | Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101931-96-8 Catalog No: AG0005ZW MDL No:
Product Description
Catalog Number:
AG0005ZW
Chemical Name:
Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101931-96-8
Molecular Formula:
C20H27NO3
Molecular Weight:
329.4333
IUPAC Name:
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-hydroxycyclopentyl)-2-phenylacetate
InChI:
InChI=1S/C20H27NO3/c22-18(23)20(16-6-2-1-3-7-16,19(24)10-4-5-11-19)17-14-21-12-8-15(17)9-13-21/h1-3,6-7,15,17,24H,4-5,8-14H2,(H,22,23)/p-1
InChI Key:
YLINCGRSADPRDT-UHFFFAOYSA-M
SMILES:
O=C(C(C1(O)CCCC1)c1ccccc1)OC1CN2CCC1CC2
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.191g/mol
Formal Charge:
-1
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.432g/mol
Monoisotopic Mass:
328.191g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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