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72180-24-6 molecular structure
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1-benzyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate

ChemBase ID: 52611
Molecular Formular: C14H16FNO4
Molecular Mass: 281.2795432
Monoisotopic Mass: 281.10633622
SMILES and InChIs

SMILES:
[C@H]1(C[C@H](CN1C(=O)OCc1ccccc1)F)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1C(=O)OCc1ccccc1)F
InChI:
InChI=1S/C14H16FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKey:
FDPGMTFRBRCTSR-NEPJUHHUSA-N

Cite this record

CBID:52611 http://www.chembase.cn/molecule-52611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
IUPAC Traditional name
1-benzyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
Synonyms
(2S,4R)-1-Benzyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxylate
CAS Number
72180-24-6
MDL Number
MFCD12963561
PubChem SID
162057374
PubChem CID
14036201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 14036201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7458533  LogD (pH = 7.4) 1.7458533 
Log P 1.7458533  Molar Refractivity 68.2613 cm3
Polarizability 26.79496 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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