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436811-01-7 molecular structure
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4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

ChemBase ID: 11660
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
C12C(=O)N(CC31OC(C2C(=O)O)C=C3)C(C)C
Canonical SMILES:
CC(N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
InChI:
InChI=1S/C12H15NO4/c1-6(2)13-5-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,6-9H,5H2,1-2H3,(H,15,16)
InChIKey:
PHAYITCIRICDCI-UHFFFAOYSA-N

Cite this record

CBID:11660 http://www.chembase.cn/molecule-11660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
IUPAC Traditional name
3-isopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
3-isopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
Synonyms
3-Isopropyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid
2-isopropyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CAS Number
436811-01-7
MDL Number
MFCD06799418
PubChem SID
160974967
PubChem CID
2772031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2772031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1661654  H Acceptors
H Donor LogD (pH = 5.5) -1.4218459 
LogD (pH = 7.4) -3.1272786  Log P -0.071088016 
Molar Refractivity 59.1189 cm3 Polarizability 22.913713 Å3
Polar Surface Area 66.84 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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