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but-2-enedioic acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
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ChemBase ID:
90848
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Molecular Formular:
C19H34N2O8
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Molecular Mass:
418.48186
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Monoisotopic Mass:
418.23151606
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SMILES and InChIs
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-;/m1./s1
InChIKey:
RRYRIZUHIYXNAW-UTONKHPSSA-N
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Cite this record
CBID:90848 http://www.chembase.cn/molecule-90848.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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but-2-enedioic acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
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(2E)-but-2-enedioic acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
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IUPAC Traditional name
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butenedioic acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
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fumaric acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate
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Synonyms
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tert-Butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate (2E)-but-2-enedioate
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(2S)-2-(Aminomethyl)-4,4-diethoxypiperidine fumarate, N1-BOC protected 97%
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(R)-1-(tert-Butoxycarbonyl)-4,4-diethoxypiperidine-2-methylamine
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(R)-(+)-2-(Boc-aminomethyl)-4,4-diethoxypiperidine fumarate
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(R)-(+)--2-(Boc-胺甲基)-4,4-二乙氧基哌啶富马酸盐
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MDL Number
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MFCD09953465
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MFCD08056295
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.0406066
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LogD (pH = 7.4)
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0.14981821
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Log P
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1.902029
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Molar Refractivity
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80.6725 cm3
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Polarizability
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32.464024 Å3
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Polar Surface Area
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74.02 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent