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423768-53-0 molecular structure
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ethyl 1-cyclopropyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

ChemBase ID: 83175
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
n1(C2CC2)c(c(c(c1C)C=O)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1c(C)n(c(c1C=O)C)C1CC1
InChI:
InChI=1S/C13H17NO3/c1-4-17-13(16)12-9(3)14(10-5-6-10)8(2)11(12)7-15/h7,10H,4-6H2,1-3H3
InChIKey:
RVFNMIRKPZAHOV-UHFFFAOYSA-N

Cite this record

CBID:83175 http://www.chembase.cn/molecule-83175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-cyclopropyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
IUPAC Traditional name
ethyl 1-cyclopropyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate
Synonyms
ethyl 1-cyclopropyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CAS Number
423768-53-0
MDL Number
MFCD03659714
PubChem SID
162070294
PubChem CID
2779798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2779798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2142804  LogD (pH = 7.4) 2.2142804 
Log P 2.2142804  Molar Refractivity 66.582 cm3
Polarizability 24.468191 Å3 Polar Surface Area 48.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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