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215190-21-9 molecular structure
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(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

ChemBase ID: 39145
Molecular Formular: C26H23NO4
Molecular Mass: 413.46512
Monoisotopic Mass: 413.16270822
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H]1N([C@@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
OC(=O)[C@@H]1CC[C@@H](N1C(=O)OCC1c2ccccc2c2c1cccc2)c1ccccc1
InChI:
InChI=1S/C26H23NO4/c28-25(29)24-15-14-23(17-8-2-1-3-9-17)27(24)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16H2,(H,28,29)/t23-,24+/m1/s1
InChIKey:
JEEBFSSXASHKSF-RPWUZVMVSA-N

Cite this record

CBID:39145 http://www.chembase.cn/molecule-39145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
Synonyms
(2S,5R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
Fmoc-(2S,5R)-5-phenyl-pyrrolidine-2-carboxylic acid
Fmoc-(2S,4S)-4-phenyl-pyrrolidine-2-carboxylic acid
CAS Number
215190-21-9
269078-71-9
MDL Number
MFCD00673788
MFCD01074697
PubChem SID
161002452
PubChem CID
2756140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8404262  H Acceptors
H Donor LogD (pH = 5.5) 3.4390616 
LogD (pH = 7.4) 1.8588732  Log P 5.102223 
Molar Refractivity 116.549 cm3 Polarizability 46.552536 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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