oxalic acid bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate)

• ChemBase ID: 55320
• Molecular Formular: C32H60N6O8
• Molecular Mass: 656.8542
• Monoisotopic Mass: 656.44726291
• SMILES: C(=O)(N1CCN(CC2CNCCC2)CC1)OC(C)(C)C.C(=O)(N1CCN(CC2CNCCC2)CC1)OC(C)(C)C.O=C(O)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCCNC1)OC(C)(C)C.O=C(N1CCN(CC1)CC1CCCNC1)OC(C)(C)C.OC(=O)C(=O)O
• InChI: InChI=1S/2C15H29N3O2.C2H2O4/c2*1-15(2,3)20-14(19)18-9-7-17(8-10-18)12-13-5-4-6-16-11-13;3-1(4)2(5)6/h2*13,16H,4-12H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: RLBCEYIQRJTURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate)
• IUPAC Traditional name: oxalic acid bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate)
• Synonyms: tert-Butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate - oxalate (2:1)

Database IDs

• MDL Number: MFCD13857454
• PubChem SID: 162060083
• PubChem CID: 56773553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0527182
• LogD (pH = 7.4): -1.7727385
• Log P: 1.0833498
• Molar Refractivity: 80.6142 cm^3
• Polarizability: 31.853346 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false