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

ChemBase ID: 90939
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-/m0/s1
InChIKey:
XXSYJWAGVUPLGD-NSHDSACASA-N

Cite this record

CBID:90939 http://www.chembase.cn/molecule-90939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(tert-butoxy)carbonyl]-4,4-diethoxypiperidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-(tert-butoxycarbonyl)-4,4-diethoxypiperidine-2-carboxylic acid
Synonyms
(2R)-4,4-Diethoxypiperidine-2-carboxylic acid, N-BOC protected 97%
(S)-1-(tert-Butoxycarbonyl)-4,4-diethoxypiperidine-2-carboxylic Acid
(S)-1-Boc-4,4-diethoxypiperidine-2-carboxylic acid
(S)-1-Boc-4,4-二乙氧基哌啶-2-甲酸
MDL Number
MFCD08056311
MFCD08056312
PubChem SID
162077643
PubChem CID
42552897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42552897 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

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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