5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid

C19H20FNO3 — CID 77079933

IUPAC5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCCC2c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C19H20FNO3/c1-24-18-9-4-13(11-16(18)19(22)23)12-21-10-2-3-17(21)14-5-7-15(20)8-6-14/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyGUFLRHBHOLQQGR-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.87
Rot. Bonds5

About 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 77079933) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID77079933
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCCC2c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C19H20FNO3/c1-24-18-9-4-13(11-16(18)19(22)23)12-21-10-2-3-17(21)14-5-7-15(20)8-6-14/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyGUFLRHBHOLQQGR-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
1-[4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 77094517
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
3-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]benzamide
CID 136576676
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
2-methoxy-5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]aniline
CID 43575611
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 56884158

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid (CID 77079933) is 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCCC2c2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is GUFLRHBHOLQQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-24-18-9-4-13(11-16(18)19(22)23)12-21-10-2-3-17(21)14-5-7-15(20)8-6-14/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,23).
What are the key properties of 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 77079933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).