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1192874-45-5 | 1,4-Piperazinedicarboxylic acid, 2-(4-fluoro-2-methylphenyl)-, 1,4-bis(1,1-dimethylethyl) ester, (2S)-
CAS No: 1192874-45-5 Catalog No: AG000II9 MDL No:
Product Description
Catalog Number:
AG000II9
Chemical Name:
1,4-Piperazinedicarboxylic acid, 2-(4-fluoro-2-methylphenyl)-, 1,4-bis(1,1-dimethylethyl) ester, (2S)-
CAS Number:
1192874-45-5
Molecular Formula:
C21H31FN2O4
Molecular Weight:
394.4802
IUPAC Name:
ditert-butyl (2S)-2-(4-fluoro-2-methylphenyl)piperazine-1,4-dicarboxylate
InChI:
InChI=1S/C21H31FN2O4/c1-14-12-15(22)8-9-16(14)17-13-23(18(25)27-20(2,3)4)10-11-24(17)19(26)28-21(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3/t17-/m1/s1
InChI Key:
AHBVODBCQCDZKU-QGZVFWFLSA-N
SMILES:
Fc1ccc(c(c1)C)[C@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
394.227g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.487g/mol
Monoisotopic Mass:
394.227g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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