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101564-27-6 | Cyclohexaneacetic acid, α-hydroxy-α-(3-methyl-1-butyn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101564-27-6 Catalog No: AG0004T8 MDL No:
Product Description
Catalog Number:
AG0004T8
Chemical Name:
Cyclohexaneacetic acid, α-hydroxy-α-(3-methyl-1-butyn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101564-27-6
Molecular Formula:
C21H33NO3
Molecular Weight:
347.4916
IUPAC Name:
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
InChI:
InChI=1S/C21H33NO3/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/h15-19,24H,4-8,10-11,13-14H2,1-3H3
InChI Key:
QAPPZPYLSRRINH-UHFFFAOYSA-N
SMILES:
CC1N2CCC(C1OC(=O)C(C1CCCCC1)(C#CC(C)C)O)CC2
NSC Number:
665780
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.246g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.499g/mol
Monoisotopic Mass:
347.246g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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