(2E)-but-2-enedioic acid tert-butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate

• ChemBase ID: 90849
• Molecular Formular: C19H34N2O8
• Molecular Mass: 418.48186
• Monoisotopic Mass: 418.23151606
• SMILES: O(C1(CCN([C@@H](C1)CN)C(=O)OC(C)(C)C)OCC)CC.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CCOC1(OCC)CCN([C@@H](C1)CN)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H30N2O4.C4H4O4/c1-6-19-15(20-7-2)8-9-17(12(10-15)11-16)13(18)21-14(3,4)5;5-3(6)1-2-4(7)8/h12H,6-11,16H2,1-5H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1
• InChIKey: RRYRIZUHIYXNAW-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid tert-butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate; but-2-enedioic acid tert-butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
• IUPAC Traditional name: fumaric acid tert-butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate; butenedioic acid tert-butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
• Synonyms: (S)-1-(tert-Butoxycarbonyl)-4,4-diethoxypiperidine-2-methylamine; (S)-(-)-2-(Boc-aminomethyl)-4,4-diethoxypiperidine fumarate; tert-Butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate (2E)-but-2-enedioate; (2R)-2-(Aminomethyl)-4,4-diethoxypiperidine fumarate, N1-BOC protected 97%; (S)-2-(Boc-胺甲基)-4,4-二乙氧基-哌啶-富马酸盐

Database IDs

• MDL Number: MFCD08056296; MFCD09953464
• PubChem SID: 162077558
• PubChem CID: 44119689

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0406066
• LogD (pH = 7.4): 0.14981821
• Log P: 1.902029
• Molar Refractivity: 80.6725 cm^3
• Polarizability: 32.464024 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A