(4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21NO5 — CID 2961532

IUPAC(4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1
InChIInChI=1S/C21H21NO5/c1-13-4-9-18(14(2)10-13)22-12-16(11-19(22)23)21(25)27-17-7-5-15(6-8-17)20(24)26-3/h4-10,16H,11-12H2,1-3H3
InChIKeyRAGWOFNUNJAXAC-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.05
Rot. Bonds4

About (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2961532) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2961532
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1
InChIInChI=1S/C21H21NO5/c1-13-4-9-18(14(2)10-13)22-12-16(11-19(22)23)21(25)27-17-7-5-15(6-8-17)20(24)26-3/h4-10,16H,11-12H2,1-3H3
InChIKeyRAGWOFNUNJAXAC-UHFFFAOYSA-N
XLogP3.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dioxopyrrolidin-1-yl)-3-methylphenyl 3-methoxybenzoate
CID 972962
5-Methyl-1-[3-(4-methylphenoxy)propyl]indole-2,3-dione
CID 2141772
(4-Methoxycarbonylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 3981469
4-(1-(4-Tert-butylphenyl)-2-oxo-4-pyrrolidinyl)methoxybenzoic acid
CID 9864021
1-(4-(Isopentyloxy)benzyl)-5-methylindoline-2,3-dione
CID 2145512
4-(Methoxycarbonyl)phenyl 1-(3-methylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2960914
4-Acetylphenyl 1-(3-methylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2960972
2-(4-Methylphenyl)-2-oxoethyl 1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 3158574
2-(4-Methoxyphenyl)-2-oxoethyl 1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 3160062
8-[1-[4-(Dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one
CID 16746439
methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate
CID 73212285
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212373

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2961532) is (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RAGWOFNUNJAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-4-9-18(14(2)10-13)22-12-16(11-19(22)23)21(25)27-17-7-5-15(6-8-17)20(24)26-3/h4-10,16H,11-12H2,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2961532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).