Ro 64-0802
C14H24N2O4
187227-45-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  20 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 4.0012 3.0801 0.0 0
M  V30 2 C 2.6675 2.3101 0.0 0
M  V30 3 C 1.3337 3.0801 0.0 0
M  V30 4 C 2.6675 0.7700 0.0 0
M  V30 5 C 0.0000 2.3101 0.0 0
M  V30 6 C 4.0012 0.0000 0.0 0
M  V30 7 N 6.6685 4.6201 0.0 0
M  V30 8 C 8.0023 5.3901 0.0 0
M  V30 9 C 8.0023 6.9302 0.0 0
M  V30 10 O 9.3360 4.6201 0.0 0
M  V30 11 N 6.6685 7.7002 0.0 0
M  V30 12 C 1.3337 7.7002 0.0 0
M  V30 13 O 0.0000 6.9302 0.0 0
M  V30 14 O 1.3337 9.2402 0.0 0
M  V30 15 C 4.0012 4.6201 0.0 0 CFG=2
M  V30 16 C 5.3348 5.3901 0.0 0 CFG=2
M  V30 17 C 2.6675 5.3901 0.0 0
M  V30 18 C 5.3348 6.9302 0.0 0 CFG=1
M  V30 19 C 2.6675 6.9302 0.0 0
M  V30 20 C 4.0012 7.7002 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 15 1 CFG=3
M  V30 3 1 2 3
M  V30 4 1 2 4
M  V30 5 1 3 5
M  V30 6 1 4 6
M  V30 7 1 7 8
M  V30 8 1 16 7 CFG=1
M  V30 9 1 8 9
M  V30 10 2 8 10
M  V30 11 1 18 11 CFG=3
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 1 12 19
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
187227-45-8

> <cas.index.name>
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-

> <molecular.formula>
C14H24N2O4

> <molecular.weight>
284.35

> <melting.point.experimental>
185-187 °C

> <boiling.point.predicted>
508.7±50.0 °C    Press: 760 Torr

> <density.predicted>
1.15±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.13±0.60    Most Acidic Temp: 25 °C

$$$$
