3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid

C16H15FN2O3 — CID 82324870

IUPAC3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccnc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c17-14-5-3-13(4-6-14)16(22)19(9-7-15(20)21)11-12-2-1-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,20,21)
InChIKeyNLKGHZNOCHSLNE-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.34
Rot. Bonds6

About 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid

3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 82324870) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID82324870
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccnc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c17-14-5-3-13(4-6-14)16(22)19(9-7-15(20)21)11-12-2-1-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,20,21)
InChIKeyNLKGHZNOCHSLNE-UHFFFAOYSA-N
XLogP2.34
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid
CID 72918140
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 651073
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
1-(4-fluorophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62051227
1-(4-fluorophenyl)-4-pyridin-3-ylbutan-1-one
CID 57095920
N-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360828
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
3-[ethyl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61200236
3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432761

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid (CID 82324870) is 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1cccnc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is NLKGHZNOCHSLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-14-5-3-13(4-6-14)16(22)19(9-7-15(20)21)11-12-2-1-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,20,21).
What are the key properties of 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid?
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 302.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82324870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).