Home > Compound List > Compound details
639089-41-1 molecular structure
click picture or here to close

tert-butyl 4-({1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}(hydroxy)methyl)piperidine-1-carboxylate

ChemBase ID: 806565
Molecular Formular: C19H31N3O5
Molecular Mass: 381.46654
Monoisotopic Mass: 381.22637111
SMILES and InChIs

SMILES:
C1(CCN(CC1)C(=O)OC(C)(C)C)C(O)c1ncn(c1)C(=O)OC(C)(C)C
Canonical SMILES:
OC(c1ncn(c1)C(=O)OC(C)(C)C)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C19H31N3O5/c1-18(2,3)26-16(24)21-9-7-13(8-10-21)15(23)14-11-22(12-20-14)17(25)27-19(4,5)6/h11-13,15,23H,7-10H2,1-6H3
InChIKey:
UDGYTBIHNVKMNB-UHFFFAOYSA-N

Cite this record

CBID:806565 http://www.chembase.cn/molecule-806565.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-({1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}(hydroxy)methyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-{[1-(tert-butoxycarbonyl)imidazol-4-yl](hydroxy)methyl}piperidine-1-carboxylate
Synonyms
TERT-BUTYL 4-((1-(TERT-BUTOXYCARBONYL)-1H-IMIDAZOL-4-YL)(HYDROXY)METHYL)PIPERIDINE-1-CARBOXYLATE
CAS Number
639089-41-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24285 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24285 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.370921  H Acceptors
H Donor LogD (pH = 5.5) 1.7605231 
LogD (pH = 7.4) 1.7614537  Log P 1.7614661 
Molar Refractivity 99.7208 cm3 Polarizability 39.202198 Å3
Polar Surface Area 93.89 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle