4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

C16H21FN2O2 — CID 63531473

IUPAC4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H21FN2O2/c17-15-4-3-12(16(20)21)9-13(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyIPWPDZGWXPBKDY-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.19
Rot. Bonds4

About 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 63531473) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID63531473
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H21FN2O2/c17-15-4-3-12(16(20)21)9-13(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyIPWPDZGWXPBKDY-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 63531473) is 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(F)c(CN2CCC(N3CCCC3)C2)c1.
What is the InChIKey of 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is IPWPDZGWXPBKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-15-4-3-12(16(20)21)9-13(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11H2,(H,20,21).
What are the key properties of 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63531473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).