methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate

C13H15NO3 — CID 2841204

IUPACmethyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1c1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-8-3-5-9(6-4-8)10-7-14-12(15)11(10)13(16)17-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)
InChIKeyYGWOXQHOFIPTAL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.00
Rot. Bonds2

About methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate

methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 2841204) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID2841204
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1c1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-8-3-5-9(6-4-8)10-7-14-12(15)11(10)13(16)17-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)
InChIKeyYGWOXQHOFIPTAL-UHFFFAOYSA-N
XLogP1.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate (CID 2841204) is methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)NCC1c1ccc(C)cc1.
What is the InChIKey of methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is YGWOXQHOFIPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-3-5-9(6-4-8)10-7-14-12(15)11(10)13(16)17-2/h3-6,10-11H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2841204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).