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

C16H21FN2O2 — CID 63531304

IUPAC3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C16H21FN2O2/c17-15-9-12(16(20)21)3-4-13(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)
InChIKeyJPCGIWIOMIQQKX-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.19
Rot. Bonds4

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

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 63531304) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID63531304
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C16H21FN2O2/c17-15-9-12(16(20)21)3-4-13(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)
InChIKeyJPCGIWIOMIQQKX-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

4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66372220
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
[5-fluoro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63289543
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
3-fluoro-4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
CID 114681500
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 63531304) is 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(N3CCCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is JPCGIWIOMIQQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-15-9-12(16(20)21)3-4-13(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 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
3-fluoro-4-[(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 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63531304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).