phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate

C20H21NO3 — CID 54114709

IUPACphenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
SMILESCc1ccc(C(CC(=O)Oc2ccccc2)C2CCC(=O)N2)cc1
InChIInChI=1S/C20H21NO3/c1-14-7-9-15(10-8-14)17(18-11-12-19(22)21-18)13-20(23)24-16-5-3-2-4-6-16/h2-10,17-18H,11-13H2,1H3,(H,21,22)
InChIKeyNJNYKOGBDWSNJH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.35
Rot. Bonds5

About phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate

phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate (PubChem CID 54114709) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate.

Molecular Properties

Compound Namephenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
PubChem CID54114709
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namephenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
SMILESCc1ccc(C(CC(=O)Oc2ccccc2)C2CCC(=O)N2)cc1
InChIInChI=1S/C20H21NO3/c1-14-7-9-15(10-8-14)17(18-11-12-19(22)21-18)13-20(23)24-16-5-3-2-4-6-16/h2-10,17-18H,11-13H2,1H3,(H,21,22)
InChIKeyNJNYKOGBDWSNJH-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
The IUPAC name of phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate (CID 54114709) is phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate.
What is the SMILES notation for phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
The canonical SMILES for phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate is Cc1ccc(C(CC(=O)Oc2ccccc2)C2CCC(=O)N2)cc1.
What is the InChIKey of phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
The InChIKey is NJNYKOGBDWSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-7-9-15(10-8-14)17(18-11-12-19(22)21-18)13-20(23)24-16-5-3-2-4-6-16/h2-10,17-18H,11-13H2,1H3,(H,21,22).
What are the key properties of phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate has a molecular weight of 323.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate is sourced from PubChem (CID 54114709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).