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135716-08-4 molecular structure
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tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate

ChemBase ID: 51381
Molecular Formular: C14H23NO4
Molecular Mass: 269.33672
Monoisotopic Mass: 269.16270822
SMILES and InChIs

SMILES:
C(=O)(N1CCC(=CC(=O)OCC)CC1)OC(C)(C)C
Canonical SMILES:
CCOC(=O)C=C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H23NO4/c1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey:
NJORMFNJZLXLCN-UHFFFAOYSA-N

Cite this record

CBID:51381 http://www.chembase.cn/molecule-51381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
tert-Butyl 4-(2-ethoxy-2-oxoethylidene)tetrahydro-1(2H)-pyridinecarboxylate
CAS Number
135716-08-4
MDL Number
MFCD12912655
PubChem SID
162056144
PubChem CID
10333298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10333298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0422277  LogD (pH = 7.4) 2.0422277 
Log P 2.0422277  Molar Refractivity 72.9899 cm3
Polarizability 28.240965 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88 - 89 °C expand Show data source
88-89°C expand Show data source
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
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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