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methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

ChemBase ID: 321848
Molecular Formular: C30H31F3N2O5
Molecular Mass: 556.5727496
Monoisotopic Mass: 556.21850676
SMILES and InChIs

SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(c(cc1)OC)OCC
Canonical SMILES:
CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C30H31F3N2O5/c1-4-40-27-15-19(9-14-26(27)38-2)17-35-18-22(16-25(35)29(37)39-3)34-28(36)24-8-6-5-7-23(24)20-10-12-21(13-11-20)30(31,32)33/h5-15,22,25H,4,16-18H2,1-3H3,(H,34,36)/t22-,25+/m1/s1
InChIKey:
NSEOZDIJCCIOCC-RDGATRHJSA-N

Cite this record

CBID:321848 http://www.chembase.cn/molecule-321848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
Synonyms
methyl (4R)-1-(3-ethoxy-4-methoxybenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11204890 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.544513  H Acceptors
H Donor LogD (pH = 5.5) 4.906063 
LogD (pH = 7.4) 5.137342  Log P 5.1412544 
Molar Refractivity 144.6153 cm3 Polarizability 55.991615 Å3
Polar Surface Area 77.1 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.44  LOG S -6.99 
Polar Surface Area 77.1 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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