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1272412-68-6 molecular structure
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tert-butyl 1-oxa-6-azaspiro[3.5]nonane-6-carboxylate

ChemBase ID: 61723
Molecular Formular: C12H21NO3
Molecular Mass: 227.30004
Monoisotopic Mass: 227.15214354
SMILES and InChIs

SMILES:
C1COC21CCCN(C2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC2(C1)CCO2)OC(C)(C)C
InChI:
InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-7-4-5-12(9-13)6-8-15-12/h4-9H2,1-3H3
InChIKey:
LCPKAAHDEZYAQL-UHFFFAOYSA-N

Cite this record

CBID:61723 http://www.chembase.cn/molecule-61723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-oxa-6-azaspiro[3.5]nonane-6-carboxylate
IUPAC Traditional name
tert-butyl 1-oxa-6-azaspiro[3.5]nonane-6-carboxylate
Synonyms
3-Oxa-8-azaspiro[3.5]nonane-8-carboxylic acid tert-butyl ester
CAS Number
1272412-68-6
MDL Number
MFCD18642709
PubChem SID
162027464
PubChem CID
54758969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 54758969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3211071  LogD (pH = 7.4) 1.3211071 
Log P 1.3211071  Molar Refractivity 60.7292 cm3
Polarizability 23.992323 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
MSDS Link
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TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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