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1217860-86-0 molecular structure
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ethyl 1-amino-3-oxo-octahydroindolizine-2-carboxylate

ChemBase ID: 810269
Molecular Formular: C11H18N2O3
Molecular Mass: 226.27222
Monoisotopic Mass: 226.13174245
SMILES and InChIs

SMILES:
C1CCN2C(=O)C(C(C2C1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1C(=O)N2C(C1N)CCCC2
InChI:
InChI=1S/C11H18N2O3/c1-2-16-11(15)8-9(12)7-5-3-4-6-13(7)10(8)14/h7-9H,2-6,12H2,1H3
InChIKey:
TTYRELSLCVFSGM-UHFFFAOYSA-N

Cite this record

CBID:810269 http://www.chembase.cn/molecule-810269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-amino-3-oxo-octahydroindolizine-2-carboxylate
IUPAC Traditional name
ethyl 1-amino-3-oxo-hexahydro-1H-indolizine-2-carboxylate
Synonyms
1-AMINO-3-OXO-OCTAHYDRO-INDOLIZINE-2-CARBOXYLIC ACID ETHYL ESTER
CAS Number
1217860-86-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28613 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28613 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7077084  H Acceptors
H Donor LogD (pH = 5.5) -2.6633112 
LogD (pH = 7.4) -1.0563092  Log P -0.6242695 
Molar Refractivity 57.6412 cm3 Polarizability 23.078491 Å3
Polar Surface Area 72.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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