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139419-63-9 molecular structure
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methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate

ChemBase ID: 71333
Molecular Formular: C9H13NO5
Molecular Mass: 215.20322
Monoisotopic Mass: 215.07937252
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)OC)[C@H](C(=O)OC)CCC1
Canonical SMILES:
COC(=O)[C@@H]1CCCN1C(=O)C(=O)OC
InChI:
InChI=1S/C9H13NO5/c1-14-8(12)6-4-3-5-10(6)7(11)9(13)15-2/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKey:
WLWORZVYEMZTCS-LURJTMIESA-N

Cite this record

CBID:71333 http://www.chembase.cn/molecule-71333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate
Synonyms
Methyl (2S)-1-(2-methoxy-2-oxoacetyl)-pyrrolidine-2-carboxylate
methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate
CAS Number
139419-63-9
MDL Number
MFCD02179272
PubChem SID
162036923
PubChem CID
10921878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10921878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.0024835437  LogD (pH = 7.4) -0.0024835437 
Log P -0.0024835437  Molar Refractivity 48.9633 cm3
Polarizability 19.506039 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
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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