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101711-11-9 | Benzeneacetic acid, α-hydroxy-α-1-pentyn-1-yl-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101711-11-9 Catalog No: AG0005AJ MDL No:
Product Description
Catalog Number:
AG0005AJ
Chemical Name:
Benzeneacetic acid, α-hydroxy-α-1-pentyn-1-yl-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101711-11-9
Molecular Formula:
C20H25NO3
Molecular Weight:
327.4174
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhept-3-ynoate
InChI:
InChI=1S/C20H25NO3/c1-2-3-7-12-20(23,17-8-5-4-6-9-17)19(22)24-18-15-21-13-10-16(18)11-14-21/h4-6,8-9,16,18,23H,2-3,10-11,13-15H2,1H3
InChI Key:
YNSMYWAXUANYJM-UHFFFAOYSA-N
SMILES:
CCCC#CC(c1ccccc1)(C(=O)OC1CN2CCC1CC2)O
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.183g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.424g/mol
Monoisotopic Mass:
327.183g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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