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

C13H15NO3 — CID 116819412

IUPAC(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(=O)C2)c(C)c1
InChIInChI=1S/C13H15NO3/c1-9-3-4-12(10(2)7-9)17-13(16)14-6-5-11(15)8-14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyZONKLWGJGLRLIT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.08
Rot. Bonds1

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

(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate (PubChem CID 116819412) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate
PubChem CID116819412
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(=O)C2)c(C)c1
InChIInChI=1S/C13H15NO3/c1-9-3-4-12(10(2)7-9)17-13(16)14-6-5-11(15)8-14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyZONKLWGJGLRLIT-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate (CID 116819412) is (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(=O)C2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
The InChIKey is ZONKLWGJGLRLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-3-4-12(10(2)7-9)17-13(16)14-6-5-11(15)8-14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate?
(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 116819412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).