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MFCD09040744 molecular structure
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benzyl N-{2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl}carbamate

ChemBase ID: 280136
Molecular Formular: C16H16INO4
Molecular Mass: 413.20701
Monoisotopic Mass: 413.012406
SMILES and InChIs

SMILES:
C12C(=O)OC3C1CC(C2NC(=O)OCc1ccccc1)C3I
Canonical SMILES:
O=C(NC1C2CC3C1C(=O)OC3C2I)OCc1ccccc1
InChI:
InChI=1S/C16H16INO4/c17-12-10-6-9-11(15(19)22-14(9)12)13(10)18-16(20)21-7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2,(H,18,20)
InChIKey:
XBTHKQKFXVBAQV-UHFFFAOYSA-N

Cite this record

CBID:280136 http://www.chembase.cn/molecule-280136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-{2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl}carbamate
IUPAC Traditional name
benzyl N-{2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl}carbamate
Synonyms
benzyl 2-iodo-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]non-9-ylcarbamate
MDL Number
MFCD09040744
PubChem SID
180665667
PubChem CID
16228784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87209 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.555901  H Acceptors
H Donor LogD (pH = 5.5) 2.5697644 
LogD (pH = 7.4) 2.5697641  Log P 2.5697644 
Molar Refractivity 86.0883 cm3 Polarizability 34.346504 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.15 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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