2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid

C13H21NO3 — CID 69316608

IUPAC2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CCC(CC(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-5-11(13(16)17)14-7-6-10(12(14)15)8-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,17)
InChIKeyHXTIOBCGLZWEAF-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds6

About 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid

2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid (PubChem CID 69316608) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
PubChem CID69316608
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CCC(CC(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-5-11(13(16)17)14-7-6-10(12(14)15)8-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,17)
InChIKeyHXTIOBCGLZWEAF-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid (CID 69316608) is 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid is C=CCC(C(=O)O)N1CCC(CC(C)C)C1=O.
What is the InChIKey of 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The InChIKey is HXTIOBCGLZWEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-5-11(13(16)17)14-7-6-10(12(14)15)8-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,17).
What are the key properties of 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid is sourced from PubChem (CID 69316608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).