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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

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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: C_₃₁H_₅₁N_₄O_₁₁P
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

4.1 WGK Germany

4.Computational chemical data

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