(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate

C18H17NO5 — CID 126186859

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(C(=O)OCC(=O)N3CCCC3)cc2)o1
InChIInChI=1S/C18H17NO5/c20-11-15-7-8-16(24-15)13-3-5-14(6-4-13)18(22)23-12-17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeyXPQXPKRTMKJKRV-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.54
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate (PubChem CID 126186859) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate
PubChem CID126186859
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(C(=O)OCC(=O)N3CCCC3)cc2)o1
InChIInChI=1S/C18H17NO5/c20-11-15-7-8-16(24-15)13-3-5-14(6-4-13)18(22)23-12-17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeyXPQXPKRTMKJKRV-UHFFFAOYSA-N
XLogP2.54
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-formylfuran-2-yl)benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate (CID 126186859) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate is O=Cc1ccc(-c2ccc(C(=O)OCC(=O)N3CCCC3)cc2)o1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate?
The InChIKey is XPQXPKRTMKJKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-11-15-7-8-16(24-15)13-3-5-14(6-4-13)18(22)23-12-17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate has a molecular weight of 327.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 126186859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).