5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid

C13H13NO3 — CID 115006629

IUPAC5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3ccoc23)C1
InChIInChI=1S/C13H13NO3/c15-13(16)9-6-11(14-7-9)10-3-1-2-8-4-5-17-12(8)10/h1-5,9,11,14H,6-7H2,(H,15,16)
InChIKeyLEYXJMDCVSRUCE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds2

About 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid

5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 115006629) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID115006629
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3ccoc23)C1
InChIInChI=1S/C13H13NO3/c15-13(16)9-6-11(14-7-9)10-3-1-2-8-4-5-17-12(8)10/h1-5,9,11,14H,6-7H2,(H,15,16)
InChIKeyLEYXJMDCVSRUCE-UHFFFAOYSA-N
XLogP2.17
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid (CID 115006629) is 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cccc3ccoc23)C1.
What is the InChIKey of 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is LEYXJMDCVSRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(16)9-6-11(14-7-9)10-3-1-2-8-4-5-17-12(8)10/h1-5,9,11,14H,6-7H2,(H,15,16).
What are the key properties of 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115006629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).