3-(3,4-dimethoxyphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 61874
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C1(=O)N(c2cc(c(cc2)OC)OC)CC2(O1)CCNCC2
• Canonical SMILES: COc1cc(ccc1OC)N1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C15H20N2O4/c1-19-12-4-3-11(9-13(12)20-2)17-10-15(21-14(17)18)5-7-16-8-6-15/h3-4,9,16H,5-8,10H2,1-2H3
• InChIKey: IGUPZHNAAXMRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

Database IDs

• MDL Number: MFCD20921597
• PubChem SID: 162027613
• PubChem CID: 66545205

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.443978
• LogD (pH = 7.4): -1.7408818
• Log P: 0.7749728
• Molar Refractivity: 76.6639 cm^3
• Polarizability: 30.240337 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%