(2E)-but-2-enedioic acid tert-butyl N-{[(2R)-4,4-diethoxypiperidin-2-yl]methyl}carbamate

• ChemBase ID: 88262
• Molecular Formular: C19H34N2O8
• Molecular Mass: 418.48186
• Monoisotopic Mass: 418.23151606
• SMILES: C(=O)(/C=C/C(=O)O)O.C(C)OC1(C[C@@H](NCC1)CNC(=O)OC(C)(C)C)OCC
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CCOC1(CCN[C@H](C1)CNC(=O)OC(C)(C)C)OCC
• InChI: InChI=1S/C15H30N2O4.C4H4O4/c1-6-19-15(20-7-2)8-9-16-12(10-15)11-17-13(18)21-14(3,4)5;5-3(6)1-2-4(7)8/h12,16H,6-11H2,1-5H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1
• InChIKey: HCNKZGJFFYKTGU-SNXORLAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid tert-butyl N-{[(2R)-4,4-diethoxypiperidin-2-yl]methyl}carbamate
• IUPAC Traditional name: fumaric acid tert-butyl N-{[(2R)-4,4-diethoxypiperidin-2-yl]methyl}carbamate
• Synonyms: tert-Butyl [(2R)-4,4-diethoxypiperidin-2-ylmethyl]carbamate (2E)-but-2-enedioate; (2R)-2-(Aminomethyl)-4,4-diethoxypiperidine fumarate, 2-BOC protected

Database IDs

• PubChem SID: 162104611
• PubChem CID: 44119499

CALCULATED PROPERTIES

• Acid pKa: 15.169751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93600976
• LogD (pH = 7.4): 0.52136725
• Log P: 2.1109333
• Molar Refractivity: 80.5504 cm^3
• Polarizability: 32.464024 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant