2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

C13H21NO3 — CID 69313467

IUPAC2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CCC(CCCC)C1=O
InChIInChI=1S/C13H21NO3/c1-3-5-7-10-8-9-14(12(10)15)11(6-4-2)13(16)17/h4,10-11H,2-3,5-9H2,1H3,(H,16,17)
InChIKeyALXROWAGTRSILZ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.05
Rot. Bonds7

About 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (PubChem CID 69313467) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
PubChem CID69313467
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CCC(CCCC)C1=O
InChIInChI=1S/C13H21NO3/c1-3-5-7-10-8-9-14(12(10)15)11(6-4-2)13(16)17/h4,10-11H,2-3,5-9H2,1H3,(H,16,17)
InChIKeyALXROWAGTRSILZ-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.05
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-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The IUPAC name of 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (CID 69313467) is 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The canonical SMILES for 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is C=CCC(C(=O)O)N1CCC(CCCC)C1=O.
What is the InChIKey of 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The InChIKey is ALXROWAGTRSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-7-10-8-9-14(12(10)15)11(6-4-2)13(16)17/h4,10-11H,2-3,5-9H2,1H3,(H,16,17).
What are the key properties of 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is sourced from PubChem (CID 69313467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).