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101711-06-2 | Benzeneacetic acid, α-hydroxy-α-(3-methyl-3-buten-1-yn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101711-06-2 Catalog No: AG0005AL MDL No:
Product Description
Catalog Number:
AG0005AL
Chemical Name:
Benzeneacetic acid, α-hydroxy-α-(3-methyl-3-buten-1-yn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101711-06-2
Molecular Formula:
C21H25NO3
Molecular Weight:
339.4281
IUPAC Name:
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
InChI:
InChI=1S/C21H25NO3/c1-15(2)9-12-21(24,18-7-5-4-6-8-18)20(23)25-19-16(3)22-13-10-17(19)11-14-22/h4-8,16-17,19,24H,1,10-11,13-14H2,2-3H3
InChI Key:
VAZMYEINDVOWBR-UHFFFAOYSA-N
SMILES:
CC1N2CCC(C1OC(=O)C(c1ccccc1)(C#CC(=C)C)O)CC2
NSC Number:
665860
Properties
Complexity:
587
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.183g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
339.435g/mol
Monoisotopic Mass:
339.183g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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