1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C21H22FNO5 — CID 22685419

IUPAC1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2cccc(OCCOc3ccc(F)cc3)c2)C1
InChIInChI=1S/C21H22FNO5/c22-17-4-6-18(7-5-17)27-10-11-28-19-3-1-2-15(12-19)8-9-23-14-16(21(25)26)13-20(23)24/h1-7,12,16H,8-11,13-14H2,(H,25,26)
InChIKeyXNFFDRLTDZOONG-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.76
Rot. Bonds9

About 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22685419) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22685419
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2cccc(OCCOc3ccc(F)cc3)c2)C1
InChIInChI=1S/C21H22FNO5/c22-17-4-6-18(7-5-17)27-10-11-28-19-3-1-2-15(12-19)8-9-23-14-16(21(25)26)13-20(23)24/h1-7,12,16H,8-11,13-14H2,(H,25,26)
InChIKeyXNFFDRLTDZOONG-UHFFFAOYSA-N
XLogP2.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22681640
5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 22682329
1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20991333
5-oxo-1-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 22686439
1-[2-[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20984960
5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 20990768
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-[4-(naphthalen-1-ylmethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686397
(3S)-N-(4-fluorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 9100479
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 22685419) is 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCc2cccc(OCCOc3ccc(F)cc3)c2)C1.
What is the InChIKey of 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XNFFDRLTDZOONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c22-17-4-6-18(7-5-17)27-10-11-28-19-3-1-2-15(12-19)8-9-23-14-16(21(25)26)13-20(23)24/h1-7,12,16H,8-11,13-14H2,(H,25,26).
What are the key properties of 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22685419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).