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methyl 4-[({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]benzoate

ChemBase ID: 340624
Molecular Formular: C20H21FN2O3
Molecular Mass: 356.3907432
Monoisotopic Mass: 356.15362076
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)NCc1ccc(C(=O)OC)cc1)Cc1cc(F)ccc1
Canonical SMILES:
COC(=O)c1ccc(cc1)CNC1CC(=O)N(C1)Cc1cccc(c1)F
InChI:
InChI=1S/C20H21FN2O3/c1-26-20(25)16-7-5-14(6-8-16)11-22-18-10-19(24)23(13-18)12-15-3-2-4-17(21)9-15/h2-9,18,22H,10-13H2,1H3
InChIKey:
DSZFKYMXOPGYCI-UHFFFAOYSA-N

Cite this record

CBID:340624 http://www.chembase.cn/molecule-340624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]benzoate
IUPAC Traditional name
methyl 4-[({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]benzoate
Synonyms
methyl 4-({[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]amino}methyl)benzoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13904189 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)
H Acceptors H Donor
LogD (pH = 5.5) -0.053322222  LogD (pH = 7.4) 1.6564059 
Log P 2.6458943  Molar Refractivity 96.2611 cm3
Polarizability 37.059555 Å3 Polar Surface Area 58.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.49  LOG S -3.31 
Polar Surface Area 58.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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