(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid

C14H23NO3 — CID 66725818

IUPAC(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid
SMILESC=CC1CC(=O)N([C@@](CC)(CCCC)C(=O)O)C1
InChIInChI=1S/C14H23NO3/c1-4-7-8-14(6-3,13(17)18)15-10-11(5-2)9-12(15)16/h5,11H,2,4,6-10H2,1,3H3,(H,17,18)/t11?,14-/m0/s1
InChIKeyQRNUWJYHUXEWOF-IAXJKZSUSA-N
MW253.34 g/mol
LogP2.44
Rot. Bonds7

About (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid

(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid (PubChem CID 66725818) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid
PubChem CID66725818
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid
SMILESC=CC1CC(=O)N([C@@](CC)(CCCC)C(=O)O)C1
InChIInChI=1S/C14H23NO3/c1-4-7-8-14(6-3,13(17)18)15-10-11(5-2)9-12(15)16/h5,11H,2,4,6-10H2,1,3H3,(H,17,18)/t11?,14-/m0/s1
InChIKeyQRNUWJYHUXEWOF-IAXJKZSUSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid?
The IUPAC name of (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid (CID 66725818) is (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid.
What is the SMILES notation for (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid?
The canonical SMILES for (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid is C=CC1CC(=O)N([C@@](CC)(CCCC)C(=O)O)C1.
What is the InChIKey of (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid?
The InChIKey is QRNUWJYHUXEWOF-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-7-8-14(6-3,13(17)18)15-10-11(5-2)9-12(15)16/h5,11H,2,4,6-10H2,1,3H3,(H,17,18)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid?
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-ethylhexanoic acid is sourced from PubChem (CID 66725818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).