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1217625-05-2 | (2s,5r)-5-(4-bromobenzyl)piperidine-1,2-dicarboxylic acid 1-tert-butyl ester
CAS No: 1217625-05-2 Catalog No: AG01ER2D MDL No:
Product Description
Catalog Number:
AG01ER2D
Chemical Name:
(2s,5r)-5-(4-bromobenzyl)piperidine-1,2-dicarboxylic acid 1-tert-butyl ester
CAS Number:
1217625-05-2
Molecular Formula:
C18H24BrNO4
Molecular Weight:
398.2915
IUPAC Name:
5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
InChI:
InChI=1S/C18H24BrNO4/c1-18(2,3)24-17(23)20-11-13(6-9-15(20)16(21)22)10-12-4-7-14(19)8-5-12/h4-5,7-8,13,15H,6,9-11H2,1-3H3,(H,21,22)
InChI Key:
LTTOUWMSIYMCDA-UHFFFAOYSA-N
SMILES:
OC(=O)[C@@H]1CC[C@@H](CN1C(=O)OC(C)(C)C)Cc1ccc(cc1)Br
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.089g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.297g/mol
Monoisotopic Mass:
397.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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