methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate

C8H11NO3 — CID 15531191

IUPACmethyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCC(=O)N1C
InChIInChI=1S/C8H11NO3/c1-9-6(3-4-7(9)10)5-8(11)12-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyPPOSVTWLXBNYOU-AATRIKPKSA-N
MW169.18 g/mol
LogP0.30
Rot. Bonds1

About methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate

methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate (PubChem CID 15531191) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
PubChem CID15531191
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCC(=O)N1C
InChIInChI=1S/C8H11NO3/c1-9-6(3-4-7(9)10)5-8(11)12-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyPPOSVTWLXBNYOU-AATRIKPKSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate 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 methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate (CID 15531191) is methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate is COC(=O)/C=C1\CCC(=O)N1C.
What is the InChIKey of methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate?
The InChIKey is PPOSVTWLXBNYOU-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11NO3/c1-9-6(3-4-7(9)10)5-8(11)12-2/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate?
methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate has a molecular weight of 169.18 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate is sourced from PubChem (CID 15531191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).