2-oxa-6-azaspiro[3.3]heptane; oxalic acid

• ChemBase ID: 288712
• Molecular Formular: C7H11NO5
• Molecular Mass: 189.16594
• Monoisotopic Mass: 189.06372246
• SMILES: O=C(O)C(=O)O.C1OCC21CNC2
• Canonical SMILES: N1CC2(C1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/C5H9NO.C2H2O4/c1-5(2-6-1)3-7-4-5;3-1(4)2(5)6/h6H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: KOUVDKDABFOPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-6-azaspiro[3.3]heptane; oxalic acid
• IUPAC Traditional name: 2-oxa-6-azaspiro[3.3]heptane; oxalic acid
• Synonyms: 2-Oxa-6-azaspiro[3.3]heptane oxalate

Database IDs

• CAS Number: 1159599-99-1
• PubChem SID: 180674243
• PubChem CID: 53308464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9423234
• LogD (pH = 7.4): -3.122591
• Log P: -0.73260725
• Molar Refractivity: 26.3884 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%