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

C13H15NO3 — CID 577835

IUPACmethyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C13H15NO3/c1-9-3-5-11(6-4-9)14-8-10(7-12(14)15)13(16)17-2/h3-6,10H,7-8H2,1-2H3
InChIKeyTVSDUAUFGOYHLR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.52
Rot. Bonds2

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

methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 577835) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID577835
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C13H15NO3/c1-9-3-5-11(6-4-9)14-8-10(7-12(14)15)13(16)17-2/h3-6,10H,7-8H2,1-2H3
InChIKeyTVSDUAUFGOYHLR-UHFFFAOYSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 577835) is methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is TVSDUAUFGOYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-3-5-11(6-4-9)14-8-10(7-12(14)15)13(16)17-2/h3-6,10H,7-8H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 577835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).