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MFCD08056333 molecular structure
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tert-butyl (2S)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate

ChemBase ID: 91011
Molecular Formular: C15H29NO5
Molecular Mass: 303.39446
Monoisotopic Mass: 303.20457303
SMILES and InChIs

SMILES:
O(C1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C1)CO)CC
Canonical SMILES:
CCOC1(OCC)CCN([C@@H](C1)CO)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H29NO5/c1-6-19-15(20-7-2)8-9-16(12(10-15)11-17)13(18)21-14(3,4)5/h12,17H,6-11H2,1-5H3/t12-/m0/s1
InChIKey:
IWAWSJXEVHALDS-LBPRGKRZSA-N

Cite this record

CBID:91011 http://www.chembase.cn/molecule-91011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2S)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate
Synonyms
tert-Butyl (2R)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate
(2R)-4,4-Diethoxy-2-(hydroxymethyl)piperidine, N-BOC protected 97%
MDL Number
MFCD08056333
PubChem SID
162077715
PubChem CID
26967390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.08071  H Acceptors
H Donor LogD (pH = 5.5) 2.008911 
LogD (pH = 7.4) 2.008911  Log P 2.008911 
Molar Refractivity 79.015 cm3 Polarizability 31.587336 Å3
Polar Surface Area 68.23 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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