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1014114-59-0 molecular structure
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tert-butyl 1-oxo-3-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

ChemBase ID: 64051
Molecular Formular: C18H24N2O3
Molecular Mass: 316.39476
Monoisotopic Mass: 316.17869264
SMILES and InChIs

SMILES:
c1cc(ccc1)C1C2(C(=O)N1)CCN(CC2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC2(CC1)C(=O)NC2c1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-11-9-18(10-12-20)14(19-15(18)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)
InChIKey:
DQYJJBNLPZSFIG-UHFFFAOYSA-N

Cite this record

CBID:64051 http://www.chembase.cn/molecule-64051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-oxo-3-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
IUPAC Traditional name
tert-butyl 1-oxo-3-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
Synonyms
tert-Butyl 3-Oxo-1-phenyl-2,7-diazaspiro-[3.5]nonane-7-carboxylate
CAS Number
1014114-59-0
MDL Number
MFCD18089860
PubChem SID
162029790
PubChem CID
57417007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069376 external link Add to cart Please log in.
Data Source Data ID
PubChem 57417007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.541367  H Acceptors
H Donor LogD (pH = 5.5) 2.158219 
LogD (pH = 7.4) 2.1582162  Log P 2.158219 
Molar Refractivity 87.0865 cm3 Polarizability 34.08193 Å3
Polar Surface Area 58.64 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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