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848488-70-0 molecular structure
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tert-butyl (1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

ChemBase ID: 65109
Molecular Formular: C10H15NO4
Molecular Mass: 213.2304
Monoisotopic Mass: 213.10010797
SMILES and InChIs

SMILES:
C1[C@H]2CN([C@@H]1C(=O)O2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1C[C@@H]2C[C@H]1C(=O)O2)OC(C)(C)C
InChI:
InChI=1S/C10H15NO4/c1-10(2,3)15-9(13)11-5-6-4-7(11)8(12)14-6/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKey:
LRUFZHMJIBJMPC-RNFRBKRXSA-N

Cite this record

CBID:65109 http://www.chembase.cn/molecule-65109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
IUPAC Traditional name
tert-butyl (1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
Synonyms
(1R,4R)-tert-Butyl-3-oxo-2-oxa-5-azabicyclo-[2.2.1]heptane-5-carboxylate
CAS Number
848488-70-0
MDL Number
MFCD06797017
PubChem SID
162030848
PubChem CID
45158920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070441 external link Add to cart Please log in.
Data Source Data ID
PubChem 45158920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7028252  LogD (pH = 7.4) 0.7028252 
Log P 0.7028252  Molar Refractivity 50.8851 cm3
Polarizability 20.463947 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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