8-tert-butyl 3-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate

• ChemBase ID: 65288
• Molecular Formular: C16H28N2O4
• Molecular Mass: 312.40452
• Monoisotopic Mass: 312.20490739
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)CNC(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H28N2O4/c1-5-21-13(19)12-10-16(11-17-12)6-8-18(9-7-16)14(20)22-15(2,3)4/h12,17H,5-11H2,1-4H3
• InChIKey: WXRWBESBLVCYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-tert-butyl 3-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate
• IUPAC Traditional name: 8-tert-butyl 3-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate
• Synonyms: 2,8-Diazaspiro[4.5]decane-3,8-dicarboxylic acid 8-tert-butyl ester 3-ethyl ester

Database IDs

• CAS Number: 203934-60-5
• MDL Number: MFCD12198516
• PubChem SID: 162031027
• PubChem CID: 49761235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44753775
• LogD (pH = 7.4): 1.0614662
• Log P: 1.2917831
• Molar Refractivity: 82.677 cm^3
• Polarizability: 32.966583 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%