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162104216 molecular structure
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ethyl [(2-methylpropyl)carbamoyl]formate

ChemBase ID: 72240
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
C(=O)(C(=O)OCC)NCC(C)C
Canonical SMILES:
CCOC(=O)C(=O)NCC(C)C
InChI:
InChI=1S/C8H15NO3/c1-4-12-8(11)7(10)9-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,10)
InChIKey:
JODSSURYJLEFOI-UHFFFAOYSA-N

Cite this record

CBID:72240 http://www.chembase.cn/molecule-72240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl [(2-methylpropyl)carbamoyl]formate
IUPAC Traditional name
ethyl [(2-methylpropyl)carbamoyl]formate
Synonyms
Ethyl (isobutylamino)(oxo)acetate
PubChem SID
162104216
PubChem CID
4143950

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 4143950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.595585  H Acceptors
H Donor LogD (pH = 5.5) 1.1333203 
LogD (pH = 7.4) 1.133318  Log P 1.1333205 
Molar Refractivity 44.4194 cm3 Polarizability 17.487404 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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