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101046-33-7 molecular structure
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3,4-dimethyl 1-benzyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate

ChemBase ID: 799759
Molecular Formular: C15H17NO4
Molecular Mass: 275.29978
Monoisotopic Mass: 275.11575803
SMILES and InChIs

SMILES:
N1(CC(=C(C1)C(=O)OC)C(=O)OC)Cc1ccccc1
Canonical SMILES:
COC(=O)C1=C(CN(C1)Cc1ccccc1)C(=O)OC
InChI:
InChI=1S/C15H17NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey:
FCTHALJHCDUEQF-UHFFFAOYSA-N

Cite this record

CBID:799759 http://www.chembase.cn/molecule-799759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethyl 1-benzyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
IUPAC Traditional name
3,4-dimethyl 1-benzyl-2,5-dihydropyrrole-3,4-dicarboxylate
Synonyms
dimethyl 1-benzyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CAS Number
101046-33-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14773 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1315071  LogD (pH = 7.4) 1.5217009 
Log P 1.8988959  Molar Refractivity 74.4869 cm3
Polarizability 28.995884 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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