ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate

C12H14F3NO3 — CID 168684132

IUPACethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate
SMILESC=CC1CC(=O)N(C(=CC(=O)OCC)C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO3/c1-3-8-5-10(17)16(7-8)9(12(13,14)15)6-11(18)19-4-2/h3,6,8H,1,4-5,7H2,2H3
InChIKeyBGVIVNFTHXTWRM-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.03
Rot. Bonds4

About ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate

ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate (PubChem CID 168684132) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate
PubChem CID168684132
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Nameethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate
SMILESC=CC1CC(=O)N(C(=CC(=O)OCC)C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO3/c1-3-8-5-10(17)16(7-8)9(12(13,14)15)6-11(18)19-4-2/h3,6,8H,1,4-5,7H2,2H3
InChIKeyBGVIVNFTHXTWRM-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate 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 ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate (CID 168684132) is ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate is C=CC1CC(=O)N(C(=CC(=O)OCC)C(F)(F)F)C1.
What is the InChIKey of ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is BGVIVNFTHXTWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-3-8-5-10(17)16(7-8)9(12(13,14)15)6-11(18)19-4-2/h3,6,8H,1,4-5,7H2,2H3.
What are the key properties of ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate?
ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 277.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 168684132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).