3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid

C13H23NO3 — CID 69101715

IUPAC3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid
SMILESCCCCC(CC)C(C(=O)O)C1CCC(=O)N1
InChIInChI=1S/C13H23NO3/c1-3-5-6-9(4-2)12(13(16)17)10-7-8-11(15)14-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUINALFYYFQHVRB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds7

About 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid

3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid (PubChem CID 69101715) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid.

Molecular Properties

Compound Name3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid
PubChem CID69101715
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid
SMILESCCCCC(CC)C(C(=O)O)C1CCC(=O)N1
InChIInChI=1S/C13H23NO3/c1-3-5-6-9(4-2)12(13(16)17)10-7-8-11(15)14-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUINALFYYFQHVRB-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid?
The IUPAC name of 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid (CID 69101715) is 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid.
What is the SMILES notation for 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid?
The canonical SMILES for 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid is CCCCC(CC)C(C(=O)O)C1CCC(=O)N1.
What is the InChIKey of 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid?
The InChIKey is UINALFYYFQHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-6-9(4-2)12(13(16)17)10-7-8-11(15)14-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid?
3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(5-oxopyrrolidin-2-yl)heptanoic acid is sourced from PubChem (CID 69101715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).