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125736-13-2 | 9-Azabicyclo[4.2.1]non-2-ene-9-carboxylic acid, 2-(2-hydroxyacetyl)-, 1,1-dimethylethyl ester, (1R,6R)-
CAS No: 125736-13-2 Catalog No: AG000OKW MDL No:
Product Description
Catalog Number:
AG000OKW
Chemical Name:
9-Azabicyclo[4.2.1]non-2-ene-9-carboxylic acid, 2-(2-hydroxyacetyl)-, 1,1-dimethylethyl ester, (1R,6R)-
CAS Number:
125736-13-2
Molecular Formula:
C15H23NO4
Molecular Weight:
281.3474
IUPAC Name:
tert-butyl (1R)-2-(2-hydroxyacetyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
InChI:
InChI=1S/C15H23NO4/c1-15(2,3)20-14(19)16-10-5-4-6-11(13(18)9-17)12(16)8-7-10/h6,10,12,17H,4-5,7-9H2,1-3H3/t10?,12-/m1/s1
InChI Key:
HYZOZBWCGBPEID-TVKKRMFBSA-N
SMILES:
OCC(=O)C1=CCC[C@H]2N([C@@H]1CC2)C(=O)OC(C)(C)C
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
281.163g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.352g/mol
Monoisotopic Mass:
281.163g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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