1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C21H22FNO5 — CID 22686462

IUPAC1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OCc1ccccc1F
InChIInChI=1S/C21H22FNO5/c1-27-18-7-6-14(8-9-23-12-16(21(25)26)11-20(23)24)10-19(18)28-13-15-4-2-3-5-17(15)22/h2-7,10,16H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyFKKUWCVZGKOJSQ-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.89
Rot. Bonds8

About 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22686462) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22686462
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OCc1ccccc1F
InChIInChI=1S/C21H22FNO5/c1-27-18-7-6-14(8-9-23-12-16(21(25)26)11-20(23)24)10-19(18)28-13-15-4-2-3-5-17(15)22/h2-7,10,16H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyFKKUWCVZGKOJSQ-UHFFFAOYSA-N
XLogP2.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
1-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683234
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
N-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052893
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 22686462) is 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OCc1ccccc1F.
What is the InChIKey of 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FKKUWCVZGKOJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-27-18-7-6-14(8-9-23-12-16(21(25)26)11-20(23)24)10-19(18)28-13-15-4-2-3-5-17(15)22/h2-7,10,16H,8-9,11-13H2,1H3,(H,25,26).
What are the key properties of 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22686462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).