2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid

C23H29NO2 — CID 166770247

IUPAC2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29NO2/c1-17(23(25)26)16-20-7-11-22(12-8-20)21-9-5-19(6-10-21)13-15-24-14-3-4-18(24)2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,26)
InChIKeyBOCVTOPQVVIZRY-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.64
Rot. Bonds7

About 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid

2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid (PubChem CID 166770247) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
PubChem CID166770247
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29NO2/c1-17(23(25)26)16-20-7-11-22(12-8-20)21-9-5-19(6-10-21)13-15-24-14-3-4-18(24)2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,26)
InChIKeyBOCVTOPQVVIZRY-UHFFFAOYSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501055
2-cyclobutyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501060
(R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 501062
2-cyclopentyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501063
(R)-4-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)butanoic Acid
CID 78321360
2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
3-cyclopropyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}propanoic acid
CID 44332684
Preussin G
CID 145971659
[1-(4,4-Diphenyl-but-3-enyl)-pyrrolidin-3-yl]-acetic acid
CID 9927708
(S)-2-(1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl)acetic acid
CID 9949599
(2R,4S)-5-Biphenyl-4-yl-4-(5-carboxy-pentanoylamino)-2-methyl-pentanoic acid
CID 10386927

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid (CID 166770247) is 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid is CC(Cc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
The InChIKey is BOCVTOPQVVIZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(23(25)26)16-20-7-11-22(12-8-20)21-9-5-19(6-10-21)13-15-24-14-3-4-18(24)2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,26).
What are the key properties of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 166770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).