1-BOC-4-[2-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]ethyl]piperazine - CAS 1258652-71-9
Catalog: |
BB061626 |
Product Name: |
1-BOC-4-[2-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]ethyl]piperazine |
CAS: |
1258652-71-9 |
Synonyms: |
4-[2-[[1-(4,4-Dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]ethyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester |
IUPAC Name: | tert-butyl 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]piperazine-1-carboxylate |
Description: | 1-BOC-4-[2-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]ethyl]piperazine |
Molecular Weight: | 393.52 |
Molecular Formula: | C21H35N3O4 |
Canonical SMILES: | CC(=NCCN1CCN(CC1)C(=O)OC(C)(C)C)C2=C(CC(CC2=O)(C)C)O |
InChI: | InChI=1S/C21H35N3O4/c1-15(18-16(25)13-21(5,6)14-17(18)26)22-7-8-23-9-11-24(12-10-23)19(27)28-20(2,3)4/h25H,7-14H2,1-6H3 |
InChI Key: | RWQXYBMNAHQODE-UHFFFAOYSA-N |
Complexity: | 666 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 393.26275661 |
Formal Charge: | 0 |
Heavy Atom Count: | 28 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 393.26275661 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 82.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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