1-Methylethyl (αR)-α-[[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]...
C23H27N3O4
2272917-13-0 Copyright (C) 2024 ACS
 30 33  0  0  1  0  0  0  0  0999 V2000
    9.2400    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2400    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3200    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5500   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   11.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726   11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    9.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9872    7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <cas.rn>
2272917-13-0

> <cas.index.name>
2-Pyrimidinepropanoic acid, α-[[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]oxy]-, 1-methylethyl ester, (αR)-

> <molecular.formula>
C23H27N3O4

> <molecular.weight>
409.48

> <boiling.point.predicted>
526.846±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.276±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.956±0.20    Most Acidic Temp: 25 °C

$$$$
