methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C21H22N2O4 — CID 2964388

IUPACmethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-13-4-5-14(2)18(10-13)23-12-16(11-19(23)24)20(25)22-17-8-6-15(7-9-17)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25)
InChIKeyBPLDOWQPJGPJEC-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 2964388) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID2964388
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-13-4-5-14(2)18(10-13)23-12-16(11-19(23)24)20(25)22-17-8-6-15(7-9-17)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25)
InChIKeyBPLDOWQPJGPJEC-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 2964388) is methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1.
What is the InChIKey of methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is BPLDOWQPJGPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-4-5-14(2)18(10-13)23-12-16(11-19(23)24)20(25)22-17-8-6-15(7-9-17)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2964388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).