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1261229-78-0 | 1,3-Piperazinedicarboxylic acid, 4-[(4-fluorophenyl)methyl]-, 1-(1,1-dimethylethyl) 3-[(4-fluorophenyl)methyl] ester
CAS No: 1261229-78-0 Catalog No: AG000RNV MDL No:MFCD18380014
Product Description
Catalog Number:
AG000RNV
Chemical Name:
1,3-Piperazinedicarboxylic acid, 4-[(4-fluorophenyl)methyl]-, 1-(1,1-dimethylethyl) 3-[(4-fluorophenyl)methyl] ester
CAS Number:
1261229-78-0
Molecular Formula:
C24H28F2N2O4
Molecular Weight:
446.4869
MDL Number:
MFCD18380014
IUPAC Name:
1-O-tert-butyl 3-O-[(4-fluorophenyl)methyl] 4-[(4-fluorophenyl)methyl]piperazine-1,3-dicarboxylate
InChI:
InChI=1S/C24H28F2N2O4/c1-24(2,3)32-23(30)28-13-12-27(14-17-4-8-19(25)9-5-17)21(15-28)22(29)31-16-18-6-10-20(26)11-7-18/h4-11,21H,12-16H2,1-3H3
InChI Key:
KAHGUZKKAQZOIU-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)COC(=O)C1CN(CCN1Cc1ccc(cc1)F)C(=O)OC(C)(C)C
Properties
Complexity:
626
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.202g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
446.495g/mol
Monoisotopic Mass:
446.202g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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