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32392-58-8 molecular structure
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2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}propanoic acid

ChemBase ID: 11037
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
N1(C(=O)C2C(C1=O)C1CC2CC1)C(C(=O)O)C
Canonical SMILES:
OC(=O)C(N1C(=O)C2C(C1=O)C1CC2CC1)C
InChI:
InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)
InChIKey:
REFMTLIXGKZVDF-UHFFFAOYSA-N

Cite this record

CBID:11037 http://www.chembase.cn/molecule-11037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}propanoic acid
IUPAC Traditional name
2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}propanoic acid
Synonyms
2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]-dec-4-yl)propionic acid
CAS Number
32392-58-8
MDL Number
MFCD06799406
PubChem SID
160974344
PubChem CID
315868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
007974 external link Add to cart Please log in.
Data Source Data ID
PubChem 315868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7168376  H Acceptors
H Donor LogD (pH = 5.5) -1.3284596 
LogD (pH = 7.4) -2.8445315  Log P 0.45407966 
Molar Refractivity 56.9994 cm3 Polarizability 22.560284 Å3
Polar Surface Area 74.68 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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