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125136-76-7 | 2-Azabicyclo[2.2.2]octane-2,6-dicarboxylic acid, 2-(1,1-dimethylethyl) 6-methyl ester, (1R,4S,6R)-rel-
CAS No: 125136-76-7 Catalog No: AG000N8O MDL No:
Product Description
Catalog Number:
AG000N8O
Chemical Name:
2-Azabicyclo[2.2.2]octane-2,6-dicarboxylic acid, 2-(1,1-dimethylethyl) 6-methyl ester, (1R,4S,6R)-rel-
CAS Number:
125136-76-7
Molecular Formula:
C14H23NO4
Molecular Weight:
269.3367
IUPAC Name:
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
InChI:
InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-9-5-6-11(15)10(7-9)12(16)18-4/h9-11H,5-8H2,1-4H3/t9-,10+,11+/m1/s1
InChI Key:
VMDDWBSYOBGVND-VWYCJHECSA-N
SMILES:
COC(=O)[C@@H]1C[C@@H]2CC[C@H]1N(C2)C(=O)OC(C)(C)C
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
269.163g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.341g/mol
Monoisotopic Mass:
269.163g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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