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436855-63-9 molecular structure
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3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

ChemBase ID: 30471
Molecular Formular: C13H17NO4
Molecular Mass: 251.27838
Monoisotopic Mass: 251.11575803
SMILES and InChIs

SMILES:
C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC(C)C
Canonical SMILES:
CC(CN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
InChI:
InChI=1S/C13H17NO4/c1-7(2)5-14-6-13-4-3-8(18-13)9(12(16)17)10(13)11(14)15/h3-4,7-10H,5-6H2,1-2H3,(H,16,17)
InChIKey:
NBINFMFHODHQHK-UHFFFAOYSA-N

Cite this record

CBID:30471 http://www.chembase.cn/molecule-30471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
IUPAC Traditional name
3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
Synonyms
3-Isobutyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid
CAS Number
436855-63-9
MDL Number
MFCD07367213
PubChem SID
160993778
PubChem CID
2772033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
033124 external link Add to cart Please log in.
Data Source Data ID
PubChem 2772033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2399373  H Acceptors
H Donor LogD (pH = 5.5) -0.88113236 
LogD (pH = 7.4) -2.6060574  Log P 0.3998322 
Molar Refractivity 63.6957 cm3 Polarizability 24.738775 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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INTERNET

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