(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate

C14H17NO3 — CID 2355165

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17NO3/c1-11-4-6-12(7-5-11)14(17)18-10-13(16)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3
InChIKeyKYQCIFYXLPHBLJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.77
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate (PubChem CID 2355165) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
PubChem CID2355165
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17NO3/c1-11-4-6-12(7-5-11)14(17)18-10-13(16)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3
InChIKeyKYQCIFYXLPHBLJ-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate (CID 2355165) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate?
The InChIKey is KYQCIFYXLPHBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-4-6-12(7-5-11)14(17)18-10-13(16)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate has a molecular weight of 247.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate is sourced from PubChem (CID 2355165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).