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957475-22-8 | 1,2-Pyrrolidinedicarboxylic acid, 4-[(7-bromo-1-isoquinolinyl)oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)-
CAS No: 957475-22-8 Catalog No: AG01F06R MDL No:
Product Description
Catalog Number:
AG01F06R
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 4-[(7-bromo-1-isoquinolinyl)oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)-
CAS Number:
957475-22-8
Molecular Formula:
C20H23BrN2O5
Molecular Weight:
451.3110
IUPAC Name:
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylate
InChI:
InChI=1S/C20H23BrN2O5/c1-20(2,3)28-19(25)23-11-14(10-16(23)18(24)26-4)27-17-15-9-13(21)6-5-12(15)7-8-22-17/h5-9,14,16H,10-11H2,1-4H3/t14-,16+/m1/s1
InChI Key:
LPPLNTAPROEIJE-ZBFHGGJFSA-N
SMILES:
COC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)Oc1nccc2c1cc(Br)cc2
Properties
Complexity:
581
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
450.079g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
451.317g/mol
Monoisotopic Mass:
450.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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