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1259489-95-6 molecular structure
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tert-butyl 9-oxa-2-azaspiro[5.5]undecane-2-carboxylate

ChemBase ID: 65238
Molecular Formular: C14H25NO3
Molecular Mass: 255.3532
Monoisotopic Mass: 255.18344367
SMILES and InChIs

SMILES:
C12(CCOCC1)CN(CCC2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC2(C1)CCOCC2)OC(C)(C)C
InChI:
InChI=1S/C14H25NO3/c1-13(2,3)18-12(16)15-8-4-5-14(11-15)6-9-17-10-7-14/h4-11H2,1-3H3
InChIKey:
QNFIHVHQIDWFOO-UHFFFAOYSA-N

Cite this record

CBID:65238 http://www.chembase.cn/molecule-65238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 9-oxa-2-azaspiro[5.5]undecane-2-carboxylate
IUPAC Traditional name
tert-butyl 9-oxa-2-azaspiro[5.5]undecane-2-carboxylate
Synonyms
9-Oxa-2-azaspiro[5.5]undecane-9-carboxylic acid tert-butyl ester
CAS Number
1259489-95-6
MDL Number
MFCD18325173
PubChem SID
162030977
PubChem CID
56962138

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 56962138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8611381  LogD (pH = 7.4) 1.8611381 
Log P 1.8611381  Molar Refractivity 70.2495 cm3
Polarizability 27.663013 Å3 Polar Surface Area 38.77 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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