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936497-91-5 molecular structure
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1-[(tert-butoxy)carbonyl]-3-oxopiperidine-4-carboxylic acid

ChemBase ID: 804696
Molecular Formular: C11H17NO5
Molecular Mass: 243.25638
Monoisotopic Mass: 243.11067265
SMILES and InChIs

SMILES:
OC(=O)C1C(=O)CN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C1CN(CCC1C(=O)O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(9(14)15)8(13)6-12/h7H,4-6H2,1-3H3,(H,14,15)
InChIKey:
WXVSVABCXJRJKT-UHFFFAOYSA-N

Cite this record

CBID:804696 http://www.chembase.cn/molecule-804696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-3-oxopiperidine-4-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-3-oxopiperidine-4-carboxylic acid
Synonyms
1-BOC-3-OXO-ISONIPECOTIC ACID
CAS Number
936497-91-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21841 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21841 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1027083  H Acceptors
H Donor LogD (pH = 5.5) -0.5515529 
LogD (pH = 7.4) -2.2376287  Log P 0.85960525 
Molar Refractivity 58.5112 cm3 Polarizability 22.90177 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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