3-[(4-Methylpiperazin-1-yl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic ...
C13H20N2O4
1632032-53-1 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.6218 3.9926 0.0 0
M  V30 2 O 3.8518 5.3264 0.0 0
M  V30 3 C 1.5460 3.9974 0.0 0
M  V30 4 O 2.3200 5.3287 0.0 0
M  V30 5 O 0.0060 4.0020 0.0 0
M  V30 6 C 10.7818 3.9928 0.0 0
M  V30 7 C 3.8518 2.6590 0.0 0 CFG=3
M  V30 8 C 4.6198 1.3335 0.0 0 CFG=2
M  V30 9 C 2.3118 2.6613 0.0 0 CFG=3
M  V30 10 O 3.0792 0.8636 0.0 0
M  V30 11 C 3.8478 0.0000 0.0 0
M  V30 12 C 1.5398 1.3381 0.0 0 CFG=1
M  V30 13 C 2.3078 0.0023 0.0 0
M  V30 14 N 6.1618 3.9926 0.0 0
M  V30 15 C 6.9318 5.3264 0.0 0
M  V30 16 C 6.9318 2.6590 0.0 0
M  V30 17 C 8.4718 5.3264 0.0 0
M  V30 18 C 8.4718 2.6590 0.0 0
M  V30 19 N 9.2418 3.9926 0.0 0
M  V30 20 H 6.1598 1.3336 0.0 0
M  V30 21 H 0.0000 1.3430 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 7
M  V30 3 1 1 14
M  V30 4 1 3 4
M  V30 5 2 3 5
M  V30 6 1 3 9
M  V30 7 1 6 19
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 8 10 CFG=1
M  V30 11 1 8 11
M  V30 12 1 8 20
M  V30 13 1 9 12
M  V30 14 1 12 10 CFG=1
M  V30 15 1 11 13
M  V30 16 1 12 13
M  V30 17 1 12 21
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 15 17
M  V30 21 1 16 18
M  V30 22 1 17 19
M  V30 23 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(2 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1632032-53-1

> <cas.index.name>
7-Oxabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[(4-methyl-1-piperazinyl)carbonyl]-, (1R,4S)-rel-

> <molecular.formula>
C13H20N2O4

> <molecular.weight>
268.31

> <boiling.point.predicted>
486.9±45.0 °C    Press: 760 Torr

> <density.predicted>
1.312±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.03±0.40    Most Acidic Temp: 25 °C

$$$$
