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MFCD08056345 molecular structure
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tert-butyl (2R)-2-benzyl-4-oxopiperidine-1-carboxylate

ChemBase ID: 92432
Molecular Formular: C17H23NO3
Molecular Mass: 289.36942
Monoisotopic Mass: 289.1677936
SMILES and InChIs

SMILES:
N1([C@@H](CC(=O)CC1)Cc1ccccc1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C1CCN([C@@H](C1)Cc1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)12-14(18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKey:
LQBXEVOJCOQNTJ-CQSZACIVSA-N

Cite this record

CBID:92432 http://www.chembase.cn/molecule-92432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2R)-2-benzyl-4-oxopiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2R)-2-benzyl-4-oxopiperidine-1-carboxylate
Synonyms
tert-Butyl (2S)-2-benzyl-4-oxopiperidine-1-carboxylate
(2S)-2-Benzyl-4-oxopiperidine, N-BOC protected 97%
MDL Number
MFCD08056345
PubChem SID
162079130
PubChem CID
40424593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9054 external link Add to cart Please log in.
Data Source Data ID
PubChem 40424593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 3.1461792  Log P 3.1461792 
Molar Refractivity 81.2017 cm3 Polarizability 31.828707 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 18.571356 
H Acceptors H Donor
LogD (pH = 5.5) 3.1461792 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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