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Home > Other Heterocycles > 101913-75-1
101913-75-1 | Heptanoic acid, 2-hydroxy-2-(1-propyn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101913-75-1 Catalog No: AG0005XX MDL No:
Product Description
Catalog Number:
AG0005XX
Chemical Name:
Heptanoic acid, 2-hydroxy-2-(1-propyn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101913-75-1
Molecular Formula:
C18H29NO3
Molecular Weight:
307.4278
IUPAC Name:
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-prop-1-ynylheptanoate
InChI:
InChI=1S/C18H29NO3/c1-4-6-7-11-18(21,10-5-2)17(20)22-16-14(3)19-12-8-15(16)9-13-19/h14-16,21H,4,6-9,11-13H2,1-3H3
InChI Key:
NMHNBGUPVCGDPT-UHFFFAOYSA-N
SMILES:
CCCCCC(C(=O)OC1C2CCN(C1C)CC2)(C#CC)O
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.215g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.434g/mol
Monoisotopic Mass:
307.215g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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