5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid

C18H19NO4 — CID 117498724

IUPAC5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2c(C3CC(C(=O)O)CN3)c3oc(C)cc3c(C)c2o1
InChIInChI=1S/C18H19NO4/c1-8-4-12-10(3)16-13(5-9(2)22-16)15(17(12)23-8)14-6-11(7-19-14)18(20)21/h4-5,11,14,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyMELMXPLTENYOLJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.84
Rot. Bonds2

About 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid

5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117498724) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID117498724
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2c(C3CC(C(=O)O)CN3)c3oc(C)cc3c(C)c2o1
InChIInChI=1S/C18H19NO4/c1-8-4-12-10(3)16-13(5-9(2)22-16)15(17(12)23-8)14-6-11(7-19-14)18(20)21/h4-5,11,14,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyMELMXPLTENYOLJ-UHFFFAOYSA-N
XLogP3.84
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid (CID 117498724) is 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid is Cc1cc2c(C3CC(C(=O)O)CN3)c3oc(C)cc3c(C)c2o1.
What is the InChIKey of 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is MELMXPLTENYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-8-4-12-10(3)16-13(5-9(2)22-16)15(17(12)23-8)14-6-11(7-19-14)18(20)21/h4-5,11,14,19H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117498724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).