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1818843-13-8 | 2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester, (1R,4R)-
CAS No: 1818843-13-8 Catalog No: AG00236D MDL No:MFCD28502535
Product Description
Catalog Number:
AG00236D
Chemical Name:
2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester, (1R,4R)-
CAS Number:
1818843-13-8
Molecular Formula:
C12H19NO3
Molecular Weight:
225.2842
MDL Number:
MFCD28502535
IUPAC Name:
tert-butyl (1R,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
InChI:
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)6-10(8)14/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChI Key:
AUKQEIHIPOHGHN-RKDXNWHRSA-N
SMILES:
O=C1C[C@H]2CC[C@@H]1CN2C(=O)OC(C)(C)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
225.136g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.288g/mol
Monoisotopic Mass:
225.136g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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