2-(4-pyrrolidin-1-ylphenyl)butanedioic acid

C14H17NO4 — CID 168515530

IUPAC2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H17NO4/c16-13(17)9-12(14(18)19)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12H,1-2,7-9H2,(H,16,17)(H,18,19)
InChIKeyZEZFEICLKKEQGO-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.93
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid

2-(4-pyrrolidin-1-ylphenyl)butanedioic acid (PubChem CID 168515530) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
PubChem CID168515530
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H17NO4/c16-13(17)9-12(14(18)19)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12H,1-2,7-9H2,(H,16,17)(H,18,19)
InChIKeyZEZFEICLKKEQGO-UHFFFAOYSA-N
XLogP1.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 53417398
(3R)-3-amino-3-(4-piperidin-1-ylphenyl)propanoic acid;hydrochloride
CID 162344541
2-(4-hydroxyphenyl)-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 83953409
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid
CID 139572185
4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid
CID 19599666
europium;tris(2-phenylbutanedioic acid)
CID 156846982
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
(3R)-3-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 131872358
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione
CID 146916690

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid?
The IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid (CID 168515530) is 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid?
The canonical SMILES for 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid is O=C(O)CC(C(=O)O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid?
The InChIKey is ZEZFEICLKKEQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)9-12(14(18)19)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12H,1-2,7-9H2,(H,16,17)(H,18,19).
What are the key properties of 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid?
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid has a molecular weight of 263.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylphenyl)butanedioic acid is sourced from PubChem (CID 168515530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).