3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid

C14H19NO3 — CID 83981160

IUPAC3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCOc1ccc(N2CCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C14H19NO3/c1-18-13-5-3-12(4-6-13)15-9-8-11(10-15)2-7-14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)
InChIKeySQEHJVQJLIQCFZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.39
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid

3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 83981160) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
PubChem CID83981160
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCOc1ccc(N2CCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C14H19NO3/c1-18-13-5-3-12(4-6-13)15-9-8-11(10-15)2-7-14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)
InChIKeySQEHJVQJLIQCFZ-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004298
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-2-methylpropan-1-ol
CID 83981177
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one
CID 83981735
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid (CID 83981160) is 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid is COc1ccc(N2CCC(CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is SQEHJVQJLIQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-13-5-3-12(4-6-13)15-9-8-11(10-15)2-7-14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 83981160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).