(4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19NO4 — CID 2960972

IUPAC(4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIInChI=1S/C20H19NO4/c1-13-4-3-5-17(10-13)21-12-16(11-19(21)23)20(24)25-18-8-6-15(7-9-18)14(2)22/h3-10,16H,11-12H2,1-2H3
InChIKeyROWFXHWNRMIFKO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.16
Rot. Bonds4

About (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2960972) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2960972
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIInChI=1S/C20H19NO4/c1-13-4-3-5-17(10-13)21-12-16(11-19(21)23)20(24)25-18-8-6-15(7-9-18)14(2)22/h3-10,16H,11-12H2,1-2H3
InChIKeyROWFXHWNRMIFKO-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2960972) is (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1.
What is the InChIKey of (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ROWFXHWNRMIFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-4-3-5-17(10-13)21-12-16(11-19(21)23)20(24)25-18-8-6-15(7-9-18)14(2)22/h3-10,16H,11-12H2,1-2H3.
What are the key properties of (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2960972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).