5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid

C13H17NO4 — CID 83220072

IUPAC5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid
SMILESCCC1CCC(C)N1C(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H17NO4/c1-3-9-5-4-8(2)14(9)12(15)10-6-7-11(18-10)13(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyXSBXAUHEIKXVJG-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.38
Rot. Bonds3

About 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid

5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid (PubChem CID 83220072) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid
PubChem CID83220072
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid
SMILESCCC1CCC(C)N1C(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H17NO4/c1-3-9-5-4-8(2)14(9)12(15)10-6-7-11(18-10)13(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyXSBXAUHEIKXVJG-UHFFFAOYSA-N
XLogP2.38
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid (CID 83220072) is 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid is CCC1CCC(C)N1C(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid?
The InChIKey is XSBXAUHEIKXVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-9-5-4-8(2)14(9)12(15)10-6-7-11(18-10)13(16)17/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid?
5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-5-methylpyrrolidine-1-carbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 83220072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).