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di-tert-butyl 9-oxo-3,7-diaza-bicyclo[3.3.1]nonane-3,7-dicarboxylate structure
di-tert-butyl 9-oxo-3,7-diaza-bicyclo[3.3.1]nonane-3,7-dicarboxylate structure

di-tert-butyl 9-oxo-3,7-diaza-bicyclo[3.3.1]nonane-3,7-dicarboxylate

Iupac Name:(2-oxochromen-7-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS No.: 161180-11-6
Molecular Weight:448.59
Modify Date.: 2022-05-29 23:03
1. Names and Identifiers
1.1 Name
di-tert-butyl 9-oxo-3,7-diaza-bicyclo[3.3.1]nonane-3,7-dicarboxylate
1.2 Synonyms

3,7-Diazabicyclo[3.3.1]nonane-3,7-dicarboxylic acid, 9-oxo-, bis(1,1-dimethylethyl) ester Bis(2-methyl-2-propanyl) 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate MFCD28016263

1.3 CAS No.
161180-11-6
1.4 CID
35025479
1.5 Molecular Formula
C31H51N4O11P (isomer)
1.6 Inchi
InChI=1S/C29H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)32-26-22-20-25-21-23-29(31)33-27(25)24-26/h6-7,9-10,12-13,15-16,20-24H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
1.7 InChkey
SFTGFGOBCQCZDY-DOFZRALJSA-N
1.8 Canonical Smiles
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
1.9 Isomers Smiles
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
2. Properties
3.1 Refractive index
1.545
3.1 Precise Quality
448.26100
3.1 PSA
56.51000
3.1 logP
7.84410
3. Safety and Handling
4.1 Risk Statements
R11
4.1 Safety Statements
safetyDesc
4.1 RIDADR
UN 1170 3/PG 2
4.1 WGK Germany
1
4. Computational chemical data
  • Molecular Weight: 448.59g/mol
  • Molecular Formula: C31H51N4O11P
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 448.26135963
  • Monoisotopic Mass: 448.26135963
  • Complexity: 713
  • Rotatable Bond Count: 16
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 52.6
  • Heavy Atom Count: 33
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 4
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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