1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C22H25NO5 — CID 20986716

IUPAC1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(OCCOc2cccc(CN3CC(C(=O)O)CC3=O)c2)cc1
InChIInChI=1S/C22H25NO5/c1-2-16-6-8-19(9-7-16)27-10-11-28-20-5-3-4-17(12-20)14-23-15-18(22(25)26)13-21(23)24/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,25,26)
InChIKeyGRWALATTYPGNGF-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.14
Rot. Bonds9

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

1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 20986716) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID20986716
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(OCCOc2cccc(CN3CC(C(=O)O)CC3=O)c2)cc1
InChIInChI=1S/C22H25NO5/c1-2-16-6-8-19(9-7-16)27-10-11-28-20-5-3-4-17(12-20)14-23-15-18(22(25)26)13-21(23)24/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,25,26)
InChIKeyGRWALATTYPGNGF-UHFFFAOYSA-N
XLogP3.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.14
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
5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 20990768
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685419
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 22682329
1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22681640

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 20986716) is 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is CCc1ccc(OCCOc2cccc(CN3CC(C(=O)O)CC3=O)c2)cc1.
What is the InChIKey of 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GRWALATTYPGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-16-6-8-19(9-7-16)27-10-11-28-20-5-3-4-17(12-20)14-23-15-18(22(25)26)13-21(23)24/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,25,26).
What are the key properties of 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20986716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).