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1166861-90-0 | 1,2-Pyrrolidinedicarboxylic acid, 4-[(7-bromo-1-isoquinolinyl)oxy]-, 1-(1,1-dimethylethyl) ester, (2S,4R)-
CAS No: 1166861-90-0 Catalog No: AG01EQUB MDL No:
Product Description
Catalog Number:
AG01EQUB
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 4-[(7-bromo-1-isoquinolinyl)oxy]-, 1-(1,1-dimethylethyl) ester, (2S,4R)-
CAS Number:
1166861-90-0
Molecular Formula:
C19H20BrN2O5-
Molecular Weight:
436.2765
IUPAC Name:
(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
InChI:
InChI=1S/C19H21BrN2O5/c1-19(2,3)27-18(25)22-10-13(9-15(22)17(23)24)26-16-14-8-12(20)5-4-11(14)6-7-21-16/h4-8,13,15H,9-10H2,1-3H3,(H,23,24)/p-1/t13-,15+/m1/s1
InChI Key:
AHKDRQLDANKKHX-HIFRSBDPSA-M
SMILES:
Brc1ccc2c(c1)c(ncc2)O[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)[O-]
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
435.056g/mol
Formal Charge:
-1
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
436.282g/mol
Monoisotopic Mass:
435.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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