tert-Butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate (2E)-but-2-enedioate|but-2-enedioic acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate|(2S)-2-(Aminomethyl...

General Information

Structure

Molecular Formula

C₁₉H₃₄N₂O₈

Molecular Mass

418.48186

Exact Mass

418.23151606

Charge

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

Canonic Smiles

OC(=O)/C=C/C(=O)O.CCOC1(OCC)CCN([C@H](C1)CN)C(=O)OC(C)(C)C

Isomeric Smiles

O(C1(CCN([C@H](C1)CN)C(=O)OC(C)(C)C)OCC)CC.OC(=O)/C=C/C(=O)O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.0406066

LogD (pH = 7.4)

0.14981821

Log P

1.902029

Molar Refractivity

80.6725

Polarizability

32.464024

Polar Surface Area

74.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

tert-Butyl (2S)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate (2E)-but-2-enedioate(2S)-2-(Aminomethyl)-4,4-diethoxypiperidine fumarate, N1-BOC protected 97%(R)-1-(tert-Butoxycarbonyl)-4,4-diethoxypiperidine-2-methylamine(R)-(+)-2-(Boc-aminomethyl)-4,4-diethoxypiperidine fumarate(R)-(+)--2-(Boc-胺甲基)-4,4-二乙氧基哌啶富马酸盐

IUPAC name

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

IUPAC Traditional name

butenedioic acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate fumaric acid tert-butyl (2R)-2-(aminomethyl)-4,4-diethoxypiperidine-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD08056295MFCD09953465

PubChem SID

162077557

PubChem CID

44119688

Registration numbers

Properties

Safety Information

Storage Warning