methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate

C21H21FN2O6 — CID 99789024

IUPACmethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1NC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C21H21FN2O6/c1-28-13-7-8-17(29-2)16(10-13)24-11-12(9-18(24)25)20(26)23-19-14(21(27)30-3)5-4-6-15(19)22/h4-8,10,12H,9,11H2,1-3H3,(H,23,26)/t12-/m0/s1
InChIKeySOYNLPUVPWLXBQ-LBPRGKRZSA-N
MW416.41 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate

methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate (PubChem CID 99789024) has the molecular formula C21H21FN2O6 and a molecular weight of 416.41 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
PubChem CID99789024
Molecular FormulaC21H21FN2O6
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Namemethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1NC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C21H21FN2O6/c1-28-13-7-8-17(29-2)16(10-13)24-11-12(9-18(24)25)20(26)23-19-14(21(27)30-3)5-4-6-15(19)22/h4-8,10,12H,9,11H2,1-3H3,(H,23,26)/t12-/m0/s1
InChIKeySOYNLPUVPWLXBQ-LBPRGKRZSA-N
XLogP2.62
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 2-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
CID 86803908
methyl 2-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 55811852
dimethyl 5-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 17187473
ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9395534
N-(3-chlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188478
(3R)-1-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351533
1-(2,5-dimethoxyphenyl)-N-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46587267
methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 43048586
1-(2,5-dimethoxyphenyl)-N-[3-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55575698
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
1-(2,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112762981
(3R)-N-tert-butyl-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate?
The IUPAC name of methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate (CID 99789024) is methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate?
The canonical SMILES for methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate is COC(=O)c1cccc(F)c1NC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1.
What is the InChIKey of methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate?
The InChIKey is SOYNLPUVPWLXBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21FN2O6/c1-28-13-7-8-17(29-2)16(10-13)24-11-12(9-18(24)25)20(26)23-19-14(21(27)30-3)5-4-6-15(19)22/h4-8,10,12H,9,11H2,1-3H3,(H,23,26)/t12-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate?
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate has a molecular weight of 416.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 99789024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).