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1146081-31-3 molecular structure
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1-tert-butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate

ChemBase ID: 88621
Molecular Formular: C11H14BrNO4
Molecular Mass: 304.13716
Monoisotopic Mass: 303.01061993
SMILES and InChIs

SMILES:
n1(c(cc(c1)C(=O)OC)Br)C(=O)OC(C)(C)C
Canonical SMILES:
COC(=O)c1cn(c(c1)Br)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(5-8(13)12)9(14)16-4/h5-6H,1-4H3
InChIKey:
GQRHEAQVGCTKHO-UHFFFAOYSA-N

Cite this record

CBID:88621 http://www.chembase.cn/molecule-88621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl 5-bromopyrrole-1,3-dicarboxylate
Synonyms
1-tert-Butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate
Methyl 5-bromo-1-(tert-butoxycarbonyl)-1H-pyrrole-3-carboxylate
Methyl 5-bromo-1H-pyrrole-3-carboxylate, N-BOC protected
CAS Number
1146081-31-3
PubChem SID
162075543
PubChem CID
46779120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR41107 external link Add to cart Please log in.
Data Source Data ID
PubChem 46779120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.518775  LogD (pH = 7.4) 2.518775 
Log P 2.518775  Molar Refractivity 64.9464 cm3
Polarizability 25.45244 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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