Home > Compound List > Compound details
143557-91-9 molecular structure
click picture or here to close

tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

ChemBase ID: 101535
Molecular Formular: C12H21NO3
Molecular Mass: 227.30004
Monoisotopic Mass: 227.15214354
SMILES and InChIs

SMILES:
C(=O)(N1C2CC(CC1CC2)O)OC(C)(C)C
Canonical SMILES:
OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-10,14H,4-7H2,1-3H3
InChIKey:
SEGZJJSZYOEABC-UHFFFAOYSA-N

Cite this record

CBID:101535 http://www.chembase.cn/molecule-101535.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
IUPAC Traditional name
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
Synonyms
tert-butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-Butyl 3-endo-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CAS Number
143557-91-9
MDL Number
MFCD09966165
MFCD13568915
PubChem SID
162086798
PubChem CID
21187725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21187725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.158869  H Acceptors
H Donor LogD (pH = 5.5) 0.9337058 
LogD (pH = 7.4) 0.9337058  Log P 0.9337058 
Molar Refractivity 60.2942 cm3 Polarizability 23.921995 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
140 - 142°C expand Show data source
Hydrophobicity(logP)
1.095 expand Show data source
Purity
95% expand Show data source
97% 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