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1147558-40-4 | 8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-cyano-, 1,1-dimethylethyl ester, (3-exo)-
CAS No: 1147558-40-4 Catalog No: AG000F5Y MDL No:MFCD23381617
Product Description
Catalog Number:
AG000F5Y
Chemical Name:
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-cyano-, 1,1-dimethylethyl ester, (3-exo)-
CAS Number:
1147558-40-4
Molecular Formula:
C13H20N2O2
Molecular Weight:
236.3101
MDL Number:
MFCD23381617
IUPAC Name:
tert-butyl (1R,5S)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
InChI:
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-7H2,1-3H3/t9?,10-,11+
InChI Key:
UVURMTGIVKSLEM-FGWVZKOKSA-N
SMILES:
N#C[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
236.152g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.315g/mol
Monoisotopic Mass:
236.152g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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