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849203-60-7 molecular structure
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tert-butyl 1-oxo-7-azaspiro[3.5]nonane-7-carboxylate

ChemBase ID: 64065
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
C1C2(CCN(C1)C(=O)OC(C)(C)C)C(=O)CC2
Canonical SMILES:
O=C(N1CCC2(CC1)CCC2=O)OC(C)(C)C
InChI:
InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10(13)15/h4-9H2,1-3H3
InChIKey:
IJUALTPNDJIBJT-UHFFFAOYSA-N

Cite this record

CBID:64065 http://www.chembase.cn/molecule-64065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-oxo-7-azaspiro[3.5]nonane-7-carboxylate
IUPAC Traditional name
tert-butyl 1-oxo-7-azaspiro[3.5]nonane-7-carboxylate
Synonyms
3-Oxo-7-azaspiro[3.5]nonane-7-carboxylate tert-butyl ester
CAS Number
849203-60-7
MDL Number
MFCD14585368
PubChem SID
162029804
PubChem CID
21983962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069390 external link Add to cart Please log in.
Data Source Data ID
PubChem 21983962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.111988  H Acceptors
H Donor LogD (pH = 5.5) 1.8413063 
LogD (pH = 7.4) 1.8413063  Log P 1.8413063 
Molar Refractivity 64.3462 cm3 Polarizability 25.213781 Å3
Polar Surface Area 46.61 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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