oxalic acid tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate

• ChemBase ID: 65262
• Molecular Formular: C12H20N2O6
• Molecular Mass: 288.297
• Monoisotopic Mass: 288.13213637
• SMILES: C12(CN(C1)C(=O)OC(C)(C)C)CNC2.C(=O)(O)C(=O)O
• Canonical SMILES: O=C(N1CC2(C1)CNC2)OC(C)(C)C.OC(=O)C(=O)O
• InChI: InChI=1S/C10H18N2O2.C2H2O4/c1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10;3-1(4)2(5)6/h11H,4-7H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: UMRJVCJJEKXMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: oxalic acid tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
• Synonyms: 2,6-Diazaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester hemioxylate; tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate

Database IDs

• CAS Number: 1041026-71-4; 1227382-01-5
• MDL Number: MFCD12404932
• PubChem SID: 162031001
• PubChem CID: 53350400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9816897
• LogD (pH = 7.4): -2.2225325
• Log P: 0.23315787
• Molar Refractivity: 53.0644 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%