5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one

C18H22FN3O3 — CID 45199413

IUPAC5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1Cc1ccon1
InChIInChI=1S/C18H22FN3O3/c19-14-1-4-17(5-2-14)24-12-10-20-9-7-16-3-6-18(23)22(16)13-15-8-11-25-21-15/h1-2,4-5,8,11,16,20H,3,6-7,9-10,12-13H2
InChIKeyBRNJOSSEHDJPSG-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.36
Rot. Bonds9

About 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one

5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one (PubChem CID 45199413) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one
PubChem CID45199413
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1Cc1ccon1
InChIInChI=1S/C18H22FN3O3/c19-14-1-4-17(5-2-14)24-12-10-20-9-7-16-3-6-18(23)22(16)13-15-8-11-25-21-15/h1-2,4-5,8,11,16,20H,3,6-7,9-10,12-13H2
InChIKeyBRNJOSSEHDJPSG-UHFFFAOYSA-N
XLogP2.36
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one (CID 45199413) is 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one is O=C1CCC(CCNCCOc2ccc(F)cc2)N1Cc1ccon1.
What is the InChIKey of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is BRNJOSSEHDJPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-14-1-4-17(5-2-14)24-12-10-20-9-7-16-3-6-18(23)22(16)13-15-8-11-25-21-15/h1-2,4-5,8,11,16,20H,3,6-7,9-10,12-13H2.
What are the key properties of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one?
5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 347.39 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 45199413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).