3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

C18H19FN2O2 — CID 122034683

IUPAC3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCN(c3ccccc3F)C2)c1
InChIInChI=1S/C18H19FN2O2/c19-16-6-1-2-7-17(16)21-9-8-15(12-21)20-11-13-4-3-5-14(10-13)18(22)23/h1-7,10,15,20H,8-9,11-12H2,(H,22,23)
InChIKeyUUOINCMJMQVYDQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.89
Rot. Bonds5

About 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122034683) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122034683
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCN(c3ccccc3F)C2)c1
InChIInChI=1S/C18H19FN2O2/c19-16-6-1-2-7-17(16)21-9-8-15(12-21)20-11-13-4-3-5-14(10-13)18(22)23/h1-7,10,15,20H,8-9,11-12H2,(H,22,23)
InChIKeyUUOINCMJMQVYDQ-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122033615
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid
CID 122031077
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111920582
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
1-(2-fluorophenyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 139003185
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122034683) is 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CCN(c3ccccc3F)C2)c1.
What is the InChIKey of 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is UUOINCMJMQVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-16-6-1-2-7-17(16)21-9-8-15(12-21)20-11-13-4-3-5-14(10-13)18(22)23/h1-7,10,15,20H,8-9,11-12H2,(H,22,23).
What are the key properties of 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).