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162104865 molecular structure
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ethyl (2R)-4-methylpyrrolidine-2-carboxylate

ChemBase ID: 90755
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N1CC(C[C@@H]1C(=O)OCC)C
Canonical SMILES:
CCOC(=O)[C@@H]1NCC(C1)C
InChI:
InChI=1S/C8H15NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h6-7,9H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKey:
DIBKCNKVDZNMDH-COBSHVIPSA-N

Cite this record

CBID:90755 http://www.chembase.cn/molecule-90755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R)-4-methylpyrrolidine-2-carboxylate
IUPAC Traditional name
ethyl (2R)-4-methylpyrrolidine-2-carboxylate
Synonyms
(2S)-2-(Ethoxycarbonyl)-4-methylpyrrolidine
4-Methyl-L-proline ethyl ester
Ethyl (2S)-4-methylpyrrolidine-2-carboxylate
PubChem SID
162104865
PubChem CID
71300081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61345 external link Add to cart Please log in.
Data Source Data ID
PubChem 71300081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2978255  LogD (pH = 7.4) 0.36167955 
Log P 0.77053344  Molar Refractivity 42.0536 cm3
Polarizability 17.03371 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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