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114214-49-2 molecular structure
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tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

ChemBase ID: 36158
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
C12C(O1)CN(C(=O)OC(C)(C)C)C2
Canonical SMILES:
O=C(N1CC2C(C1)O2)OC(C)(C)C
InChI:
InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
InChIKey:
NXZIGGBPLGAPTI-UHFFFAOYSA-N

Cite this record

CBID:36158 http://www.chembase.cn/molecule-36158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
IUPAC Traditional name
tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
Synonyms
tert-Butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CAS Number
114214-49-2
MDL Number
MFCD08691407
PubChem SID
160999465
PubChem CID
10103880

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8198233  LogD (pH = 7.4) 0.8198233 
Log P 0.8198233  Molar Refractivity 46.1344 cm3
Polarizability 18.500322 Å3 Polar Surface Area 42.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.225 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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