2-(4-pyrrolidin-3-ylphenyl)butanoic acid

C14H19NO2 — CID 116988501

IUPAC2-(4-pyrrolidin-3-ylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C14H19NO2/c1-2-13(14(16)17)11-5-3-10(4-6-11)12-7-8-15-9-12/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyFZUTWRABYUSWSE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.34
Rot. Bonds4

About 2-(4-pyrrolidin-3-ylphenyl)butanoic acid

2-(4-pyrrolidin-3-ylphenyl)butanoic acid (PubChem CID 116988501) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(4-pyrrolidin-3-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-3-ylphenyl)butanoic acid
PubChem CID116988501
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(4-pyrrolidin-3-ylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C14H19NO2/c1-2-13(14(16)17)11-5-3-10(4-6-11)12-7-8-15-9-12/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyFZUTWRABYUSWSE-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butan-2-ylphenyl)pyrrolidine
CID 82112617
2-amino-1-(4-pyrrolidin-3-ylphenyl)ethanol
CID 116988484
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
3-(4-ethylsulfanylphenyl)pyrrolidine
CID 82492447
(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid
CID 116988470
2-(4-pyrrolidin-3-ylphenoxy)acetic acid
CID 115032579
(2S)-2-(4-cyclopropylphenyl)butanedioic acid
CID 799527
ethane;3-phenylpyrrolidine
CID 91032726
(1S)-1-methoxy-1-phenyl-3-(4-pyrrolidin-3-ylphenyl)propan-2-one
CID 58315799
methyl 2-(4-pyrrolidin-3-ylphenyl)acetate
CID 117275092
1-[4-[(3S)-piperidin-3-yl]phenyl]ethanol
CID 154574830
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-3-ylphenyl)butanoic acid?
The IUPAC name of 2-(4-pyrrolidin-3-ylphenyl)butanoic acid (CID 116988501) is 2-(4-pyrrolidin-3-ylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-pyrrolidin-3-ylphenyl)butanoic acid?
The canonical SMILES for 2-(4-pyrrolidin-3-ylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(C2CCNC2)cc1.
What is the InChIKey of 2-(4-pyrrolidin-3-ylphenyl)butanoic acid?
The InChIKey is FZUTWRABYUSWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-13(14(16)17)11-5-3-10(4-6-11)12-7-8-15-9-12/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 2-(4-pyrrolidin-3-ylphenyl)butanoic acid?
2-(4-pyrrolidin-3-ylphenyl)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-3-ylphenyl)butanoic acid is sourced from PubChem (CID 116988501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).