oxalic acid bis(tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate)

• ChemBase ID: 55319
• Molecular Formular: C26H50N4O8
• Molecular Mass: 546.6972
• Monoisotopic Mass: 546.36286458
• SMILES: C(=O)(N1CC(CNC)CCC1)OC(C)(C)C.O=C(O)C(=O)O.C(=O)(N1CC(CNC)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C(=O)O.CNCC1CCCN(C1)C(=O)OC(C)(C)C.CNCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/2C12H24N2O2.C2H2O4/c2*1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4;3-1(4)2(5)6/h2*10,13H,5-9H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: LMJSXZCCWPUEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid bis(tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate)
• IUPAC Traditional name: oxalic acid bis(tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate)
• Synonyms: tert-Butyl 3-[(methylamino)methyl]piperidine-1-carboxylate - oxalate (2:1)

Database IDs

• CAS Number: 1017356-25-0
• MDL Number: MFCD13857453
• PubChem SID: 162060082
• PubChem CID: 56773552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9963664
• LogD (pH = 7.4): -1.5678915
• Log P: 1.2362303
• Molar Refractivity: 64.5641 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false