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MFCD08056311 molecular structure
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(2R)-1-[(tert-butoxy)carbonyl]-4,4-diethoxypiperidine-2-carboxylic acid

ChemBase ID: 90938
Molecular Formular: C15H27NO6
Molecular Mass: 317.37798
Monoisotopic Mass: 317.18383759
SMILES and InChIs

SMILES:
O(C1(OCC)CCN(C(=O)OC(C)(C)C)[C@H](C1)C(=O)O)CC
Canonical SMILES:
CCOC1(OCC)CCN([C@H](C1)C(=O)O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H27NO6/c1-6-20-15(21-7-2)8-9-16(11(10-15)12(17)18)13(19)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1
InChIKey:
XXSYJWAGVUPLGD-LLVKDONJSA-N

Cite this record

CBID:90938 http://www.chembase.cn/molecule-90938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(tert-butoxy)carbonyl]-4,4-diethoxypiperidine-2-carboxylic acid
IUPAC Traditional name
(2R)-1-(tert-butoxycarbonyl)-4,4-diethoxypiperidine-2-carboxylic acid
Synonyms
(2S)-4,4-Diethoxypiperidine-2-carboxylic acid, N-BOC protected 97%
MDL Number
MFCD08056311
PubChem SID
162077642
PubChem CID
42552895

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 42552895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0050855  H Acceptors
H Donor LogD (pH = 5.5) 0.82458544 
LogD (pH = 7.4) -0.82696044  Log P 2.3291855 
Molar Refractivity 78.8824 cm3 Polarizability 31.541897 Å3
Polar Surface Area 85.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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