2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid

C21H25NO3 — CID 19868117

IUPAC2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid
SMILESCCC(C(=O)O)(c1ccc(OC)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H25NO3/c1-3-21(20(23)24,17-8-12-19(25-2)13-9-17)16-6-10-18(11-7-16)22-14-4-5-15-22/h6-13H,3-5,14-15H2,1-2H3,(H,23,24)
InChIKeyOWDKNEHFVRGYFF-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.08
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid

2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid (PubChem CID 19868117) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid
PubChem CID19868117
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid
SMILESCCC(C(=O)O)(c1ccc(OC)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H25NO3/c1-3-21(20(23)24,17-8-12-19(25-2)13-9-17)16-6-10-18(11-7-16)22-14-4-5-15-22/h6-13H,3-5,14-15H2,1-2H3,(H,23,24)
InChIKeyOWDKNEHFVRGYFF-UHFFFAOYSA-N
XLogP4.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)piperidine
CID 10130315
3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpentanoic acid
CID 64529115
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
(Z)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 21307379
(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 22731222
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
CID 115055659
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132663670
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid?
The IUPAC name of 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid (CID 19868117) is 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid is CCC(C(=O)O)(c1ccc(OC)cc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid?
The InChIKey is OWDKNEHFVRGYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-21(20(23)24,17-8-12-19(25-2)13-9-17)16-6-10-18(11-7-16)22-14-4-5-15-22/h6-13H,3-5,14-15H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid?
2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid is sourced from PubChem (CID 19868117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).