3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid

C15H20FNO2 — CID 107453171

IUPAC3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
SMILESC[C@@H](NCc1cc(C(=O)O)ccc1F)C1CCCC1
InChIInChI=1S/C15H20FNO2/c1-10(11-4-2-3-5-11)17-9-13-8-12(15(18)19)6-7-14(13)16/h6-8,10-11,17H,2-5,9H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyCEMFACIUKUQDPI-SNVBAGLBSA-N
MW265.33 g/mol
LogP3.19
Rot. Bonds5

About 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid

3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid (PubChem CID 107453171) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
PubChem CID107453171
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
SMILESC[C@@H](NCc1cc(C(=O)O)ccc1F)C1CCCC1
InChIInChI=1S/C15H20FNO2/c1-10(11-4-2-3-5-11)17-9-13-8-12(15(18)19)6-7-14(13)16/h6-8,10-11,17H,2-5,9H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyCEMFACIUKUQDPI-SNVBAGLBSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 63794443
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
(1R)-1-cyclopentyl-N-[(2-fluorophenyl)methyl]ethanamine
CID 81394013
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
3-[[(1R)-1-cyclopentylethyl]sulfamoyl]-4-fluorobenzoic acid
CID 81389280
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid (CID 107453171) is 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid is C[C@@H](NCc1cc(C(=O)O)ccc1F)C1CCCC1.
What is the InChIKey of 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid?
The InChIKey is CEMFACIUKUQDPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10(11-4-2-3-5-11)17-9-13-8-12(15(18)19)6-7-14(13)16/h6-8,10-11,17H,2-5,9H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid?
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).