5-oxa-2-azaspiro[3.5]nonane; oxalic acid

• ChemBase ID: 294517
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: O=C(O)C(=O)O.C1NCC21OCCCC2
• Canonical SMILES: C1CCC2(OC1)CNC2.OC(=O)C(=O)O
• InChI: InChI=1S/C7H13NO.C2H2O4/c1-2-4-9-7(3-1)5-8-6-7;3-1(4)2(5)6/h8H,1-6H2;(H,3,4)(H,5,6)
• InChIKey: YCPQYPIJYODIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxa-2-azaspiro[3.5]nonane; oxalic acid
• IUPAC Traditional name: 5-oxa-2-azaspiro[3.5]nonane; oxalic acid
• Synonyms: 5-Oxa-2-azaspiro[3.5]nonane oxalate

Database IDs

• CAS Number: 1427359-47-4
• PubChem SID: 180680048
• PubChem CID: 71303814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5459385
• LogD (pH = 7.4): -0.98666394
• Log P: 0.422523
• Molar Refractivity: 35.4697 cm^3
• Polarizability: 14.382755 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%