2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid

C16H17NO2 — CID 79418956

IUPAC2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
SMILESCc1cccc(CC(Cc2cccnc2)C(=O)O)c1
InChIInChI=1S/C16H17NO2/c1-12-4-2-5-13(8-12)9-15(16(18)19)10-14-6-3-7-17-11-14/h2-8,11,15H,9-10H2,1H3,(H,18,19)
InChIKeyIZICCFHWOIWEMK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid

2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid (PubChem CID 79418956) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
PubChem CID79418956
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
SMILESCc1cccc(CC(Cc2cccnc2)C(=O)O)c1
InChIInChI=1S/C16H17NO2/c1-12-4-2-5-13(8-12)9-15(16(18)19)10-14-6-3-7-17-11-14/h2-8,11,15H,9-10H2,1H3,(H,18,19)
InChIKeyIZICCFHWOIWEMK-UHFFFAOYSA-N
XLogP2.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
2-(naphthalen-1-ylmethyl)-3-pyridin-3-ylpropanoic acid
CID 14252647
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
3-(3-methylphenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572623
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
2-benzyl-3-(3-methylphenoxy)propanoic acid
CID 117241645

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid (CID 79418956) is 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid is Cc1cccc(CC(Cc2cccnc2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid?
The InChIKey is IZICCFHWOIWEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-4-2-5-13(8-12)9-15(16(18)19)10-14-6-3-7-17-11-14/h2-8,11,15H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid?
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 255.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 79418956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).