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436811-04-0 molecular structure
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3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

ChemBase ID: 11664
Molecular Formular: C13H15NO6
Molecular Mass: 281.2613
Monoisotopic Mass: 281.08993721
SMILES and InChIs

SMILES:
C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC(=O)OCC
Canonical SMILES:
CCOC(=O)CN1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
InChI:
InChI=1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18)
InChIKey:
HLRQJAXOZIIORA-UHFFFAOYSA-N

Cite this record

CBID:11664 http://www.chembase.cn/molecule-11664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
IUPAC Traditional name
3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
Synonyms
3-Ethoxycarbonylmethyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid
CAS Number
436811-04-0
MDL Number
MFCD06799422
PubChem SID
160974971
PubChem CID
3151656

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 3151656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7404869  H Acceptors
H Donor LogD (pH = 5.5) -2.6234753 
LogD (pH = 7.4) -4.1524916  Log P -0.8637857 
Molar Refractivity 65.5538 cm3 Polarizability 25.63892 Å3
Polar Surface Area 93.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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