2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

C16H21FN2O2 — CID 107880814

IUPAC2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CN2CCC(N3CCCC3)C2)ccc1F
InChIInChI=1S/C16H21FN2O2/c17-15-4-3-12(9-14(15)16(20)21)10-18-8-5-13(11-18)19-6-1-2-7-19/h3-4,9,13H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyIAPIJZYQGZGVRJ-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.19
Rot. Bonds4

About 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 107880814) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID107880814
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CN2CCC(N3CCCC3)C2)ccc1F
InChIInChI=1S/C16H21FN2O2/c17-15-4-3-12(9-14(15)16(20)21)10-18-8-5-13(11-18)19-6-1-2-7-19/h3-4,9,13H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyIAPIJZYQGZGVRJ-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
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63885544
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107880779
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 107880814) is 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1cc(CN2CCC(N3CCCC3)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is IAPIJZYQGZGVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-15-4-3-12(9-14(15)16(20)21)10-18-8-5-13(11-18)19-6-1-2-7-19/h3-4,9,13H,1-2,5-8,10-11H2,(H,20,21).
What are the key properties of 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(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 2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107880814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).