1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C21H23NO6 — CID 22685140

IUPAC1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)CC2=O)ccc1OCCOc1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-19-11-15(13-22-14-16(21(24)25)12-20(22)23)7-8-18(19)28-10-9-27-17-5-3-2-4-6-17/h2-8,11,16H,9-10,12-14H2,1H3,(H,24,25)
InChIKeyZBPNBXDOAQNCOE-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.59
Rot. Bonds9

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

1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22685140) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22685140
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)CC2=O)ccc1OCCOc1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-19-11-15(13-22-14-16(21(24)25)12-20(22)23)7-8-18(19)28-10-9-27-17-5-3-2-4-6-17/h2-8,11,16H,9-10,12-14H2,1H3,(H,24,25)
InChIKeyZBPNBXDOAQNCOE-UHFFFAOYSA-N
XLogP2.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20989360
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
1-[(3,4-dimethoxyphenyl)methyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185143
5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 20990768

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 22685140) is 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is COc1cc(CN2CC(C(=O)O)CC2=O)ccc1OCCOc1ccccc1.
What is the InChIKey of 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZBPNBXDOAQNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-26-19-11-15(13-22-14-16(21(24)25)12-20(22)23)7-8-18(19)28-10-9-27-17-5-3-2-4-6-17/h2-8,11,16H,9-10,12-14H2,1H3,(H,24,25).
What are the key properties of 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22685140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).