tert-butyl 1-oxo-3-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 64051
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1cc(ccc1)C1C2(C(=O)N1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)NC2c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-11-9-18(10-12-20)14(19-15(18)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)
• InChIKey: DQYJJBNLPZSFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-3-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-3-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
• Synonyms: tert-Butyl 3-Oxo-1-phenyl-2,7-diazaspiro-[3.5]nonane-7-carboxylate

Database IDs

• CAS Number: 1014114-59-0
• MDL Number: MFCD18089860
• PubChem SID: 162029790
• PubChem CID: 57417007

CALCULATED PROPERTIES

• Acid pKa: 12.541367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.158219
• LogD (pH = 7.4): 2.1582162
• Log P: 2.158219
• Molar Refractivity: 87.0865 cm^3
• Polarizability: 34.08193 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%