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

C16H17FN2O2 — CID 82327660

IUPAC3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1cccnc1
InChIInChI=1S/C16H17FN2O2/c17-15-5-3-13(4-6-15)11-19(9-7-16(20)21)12-14-2-1-8-18-10-14/h1-6,8,10H,7,9,11-12H2,(H,20,21)
InChIKeyVQPYNOQAJDEGKS-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.70
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 82327660) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID82327660
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1cccnc1
InChIInChI=1S/C16H17FN2O2/c17-15-5-3-13(4-6-15)11-19(9-7-16(20)21)12-14-2-1-8-18-10-14/h1-6,8,10H,7,9,11-12H2,(H,20,21)
InChIKeyVQPYNOQAJDEGKS-UHFFFAOYSA-N
XLogP2.70
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 70128798
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
4-(dibenzylamino)-1-pyridin-3-ylbutan-1-one
CID 166171937
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid (CID 82327660) is 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)cc1)Cc1cccnc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is VQPYNOQAJDEGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-15-5-3-13(4-6-15)11-19(9-7-16(20)21)12-14-2-1-8-18-10-14/h1-6,8,10H,7,9,11-12H2,(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid?
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82327660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).