methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

C22H22F2N2O4 — CID 55995689

IUPACmethyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1CC(=O)N(c2ccc(C)cc2F)C1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N2O4/c1-13-3-8-19(17(24)9-13)26-12-15(10-20(26)27)22(29)25-18(11-21(28)30-2)14-4-6-16(23)7-5-14/h3-9,15,18H,10-12H2,1-2H3,(H,25,29)
InChIKeySWAFREQEJRXDEC-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.05
Rot. Bonds6

About methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995689) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995689
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Namemethyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1CC(=O)N(c2ccc(C)cc2F)C1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N2O4/c1-13-3-8-19(17(24)9-13)26-12-15(10-20(26)27)22(29)25-18(11-21(28)30-2)14-4-6-16(23)7-5-14/h3-9,15,18H,10-12H2,1-2H3,(H,25,29)
InChIKeySWAFREQEJRXDEC-UHFFFAOYSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 55995689) is methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)C1CC(=O)N(c2ccc(C)cc2F)C1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is SWAFREQEJRXDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-13-3-8-19(17(24)9-13)26-12-15(10-20(26)27)22(29)25-18(11-21(28)30-2)14-4-6-16(23)7-5-14/h3-9,15,18H,10-12H2,1-2H3,(H,25,29).
What are the key properties of methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 416.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).