1,3,8-tri-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate

• ChemBase ID: 162637
• Molecular Formular: C22H35N3O8
• Molecular Mass: 469.5286
• Monoisotopic Mass: 469.2424151
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)N(C(=O)N(C2=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C(=O)OC(C)(C)C)C(=O)N(C2=O)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C22H35N3O8/c1-19(2,3)31-16(28)23-12-10-22(11-13-23)14(26)24(17(29)32-20(4,5)6)15(27)25(22)18(30)33-21(7,8)9/h10-13H2,1-9H3
• InChIKey: GVANXWWDBFXDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-tri-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
• IUPAC Traditional name: 1,3,8-tri-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
• Synonyms: 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylic Acid 1,3,8-Tris(1,1-dimethylethyl) Ester; 1-t-Boc-piperidine-4-spiro-5'-[1',3'-bis-t-boc]hydantoin

Database IDs

• CAS Number: 183673-68-9
• PubChem SID: 162256772
• PubChem CID: 3653971

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0285962
• LogD (pH = 7.4): 3.0285962
• Log P: 3.0285962
• Molar Refractivity: 116.2276 cm^3
• Polarizability: 45.83766 Å^3
• Polar Surface Area: 122.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Powder
• Melting Point: 242-244°C

DETAILS

Toronto Research Chemicals - B663125

A cyclic α,α-disubstituted amino acid for preparation of water-soluble highly helical peptides.

REFERENCES

• Wysong, C.L., et al.: J. Org. Chem., 61, 7650 (1996)