6-benzyl 5-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

• ChemBase ID: 280315
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OCc2ccccc2)CC2(C1)CC2
• Canonical SMILES: O=C([C@@H]1CC2(CN1C(=O)OC(C)(C)C)CC2)OCc1ccccc1
• InChI: InChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-19(9-10-19)11-15(20)16(21)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
• InChIKey: KZZMJOKJLCEOBW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl 5-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
• IUPAC Traditional name: 6-benzyl 5-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
• Synonyms: 6-benzyl 5-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

Database IDs

• MDL Number: MFCD09702334
• PubChem SID: 180665846
• PubChem CID: 25324051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3356667
• LogD (pH = 7.4): 3.3356667
• Log P: 3.3356667
• Molar Refractivity: 89.5086 cm^3
• Polarizability: 35.48249 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%