methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate

C21H20N2O5 — CID 123379261

IUPACmethyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(CNC(=O)C3CN(C)C(=O)C3=O)c2)c1
InChIInChI=1S/C21H20N2O5/c1-23-12-17(18(24)20(23)26)19(25)22-11-13-5-3-6-14(9-13)15-7-4-8-16(10-15)21(27)28-2/h3-10,17H,11-12H2,1-2H3,(H,22,25)
InChIKeyUPMUKVJNSOPBGQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.41
Rot. Bonds5

About methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate

methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate (PubChem CID 123379261) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate
PubChem CID123379261
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(CNC(=O)C3CN(C)C(=O)C3=O)c2)c1
InChIInChI=1S/C21H20N2O5/c1-23-12-17(18(24)20(23)26)19(25)22-11-13-5-3-6-14(9-13)15-7-4-8-16(10-15)21(27)28-2/h3-10,17H,11-12H2,1-2H3,(H,22,25)
InChIKeyUPMUKVJNSOPBGQ-UHFFFAOYSA-N
XLogP1.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 123165000
N-[[3-(4-chlorophenyl)phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123724704
N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123320552
N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123553021
methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
CID 123349111
N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123251727
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 123833413
methyl 3-[[[(8R)-5,6,7,8-tetrahydroquinoline-8-carbonyl]amino]methyl]benzoate
CID 99842190
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate (CID 123379261) is methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(CNC(=O)C3CN(C)C(=O)C3=O)c2)c1.
What is the InChIKey of methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate?
The InChIKey is UPMUKVJNSOPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-23-12-17(18(24)20(23)26)19(25)22-11-13-5-3-6-14(9-13)15-7-4-8-16(10-15)21(27)28-2/h3-10,17H,11-12H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate?
methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate has a molecular weight of 380.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 123379261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).