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

C14H15NO4 — CID 2437506

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H15NO4/c16-9-11-3-5-12(6-4-11)14(18)19-10-13(17)15-7-1-2-8-15/h3-6,9H,1-2,7-8,10H2
InChIKeyYOQDSAJGYPVRRH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.28
Rot. Bonds4

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

(2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate (PubChem CID 2437506) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate
PubChem CID2437506
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H15NO4/c16-9-11-3-5-12(6-4-11)14(18)19-10-13(17)15-7-1-2-8-15/h3-6,9H,1-2,7-8,10H2
InChIKeyYOQDSAJGYPVRRH-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate (CID 2437506) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate?
The InChIKey is YOQDSAJGYPVRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-9-11-3-5-12(6-4-11)14(18)19-10-13(17)15-7-1-2-8-15/h3-6,9H,1-2,7-8,10H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate has a molecular weight of 261.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-formylbenzoate is sourced from PubChem (CID 2437506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).