2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid

C11H13NO3 — CID 145183250

IUPAC2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid
SMILESC=C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C
InChIInChI=1S/C11H13NO3/c1-3-5-8-7(4-2)9(6-10(13)14)12-11(8)15/h3-5,9H,1,6H2,2H3,(H,12,15)(H,13,14)/b7-4+,8-5+/t9-/m0/s1
InChIKeyOTBXOYZAOSJHTO-KHLWMFKJSA-N
MW207.23 g/mol
LogP1.02
Rot. Bonds3

About 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid

2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid (PubChem CID 145183250) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid
PubChem CID145183250
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid
SMILESC=C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C
InChIInChI=1S/C11H13NO3/c1-3-5-8-7(4-2)9(6-10(13)14)12-11(8)15/h3-5,9H,1,6H2,2H3,(H,12,15)(H,13,14)/b7-4+,8-5+/t9-/m0/s1
InChIKeyOTBXOYZAOSJHTO-KHLWMFKJSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic 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 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid (CID 145183250) is 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid is C=C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C.
What is the InChIKey of 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
The InChIKey is OTBXOYZAOSJHTO-KHLWMFKJSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-5-8-7(4-2)9(6-10(13)14)12-11(8)15/h3-5,9H,1,6H2,2H3,(H,12,15)(H,13,14)/b7-4+,8-5+/t9-/m0/s1.
What are the key properties of 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid has a molecular weight of 207.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 145183250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).