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96034-57-0 molecular structure
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(2S,4R)-4-hydroxy-1-{[(4-nitrophenyl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid

ChemBase ID: 171249
Molecular Formular: C13H14N2O7
Molecular Mass: 310.25946
Monoisotopic Mass: 310.0801008
SMILES and InChIs

SMILES:
[C@@H]1(CN([C@@H](C1)C(=O)O)C(=O)OCc1ccc(cc1)[N+](=O)[O-])O
Canonical SMILES:
O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H14N2O7/c16-10-5-11(12(17)18)14(6-10)13(19)22-7-8-1-3-9(4-2-8)15(20)21/h1-4,10-11,16H,5-7H2,(H,17,18)/t10-,11+/m1/s1
InChIKey:
JMJMJDNHVXYAOC-MNOVXSKESA-N

Cite this record

CBID:171249 http://www.chembase.cn/molecule-171249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-4-hydroxy-1-{[(4-nitrophenyl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S,4R)-4-hydroxy-1-{[(4-nitrophenyl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid
Synonyms
(2S-trans)-4-Hydroxy-1,2-pyrrolidinedicarboxylic Acid 1-[(4-Nitrophenyl)methyl] Ester
(2S,4R)-1-(p-Nitrobenzyloxycarbonyl)-4-hydroxyproline
trans-4-Hydroxy-1-(4-nitrobenzyloxycarbonyl)-L-proline
(2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic Acid 1-(4-Nitrobenzyl) Ester
CAS Number
96034-57-0
PubChem SID
164227159
PubChem CID
10566895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H953215 external link Add to cart
PubChem 10566895 external link
Data Source Data ID Price
TRC
H953215 external link Add to cart Please log in.
Data Source Data ID
PubChem 10566895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2009213  H Acceptors
H Donor LogD (pH = 5.5) -1.6275758 
LogD (pH = 7.4) -2.7964292  Log P 0.6488517 
Molar Refractivity 72.509 cm3 Polarizability 27.647697 Å3
Polar Surface Area 132.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H953215 external link
Intermediate in the production of Meropenem.

REFERENCES

REFERENCES

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  • • Kang, Y., et al.: Bioorg. Med. Chem. Lett., 10, 95 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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