[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate

C20H24FN3O5 — CID 155331461

IUPAC[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate
SMILESC=C(F)/C=C1/C(=O)N(C2CCC(=O)N(COC(=O)NCC)C2=O)C/C1=C/C=C/C
InChIInChI=1S/C20H24FN3O5/c1-4-6-7-14-11-23(18(26)15(14)10-13(3)21)16-8-9-17(25)24(19(16)27)12-29-20(28)22-5-2/h4,6-7,10,16H,3,5,8-9,11-12H2,1-2H3,(H,22,28)/b6-4+,14-7-,15-10+
InChIKeyGSHNYIOSQFYEPG-HWCNQEEPSA-N
MW405.43 g/mol
LogP1.96
Rot. Bonds6

About [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate

[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate (PubChem CID 155331461) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate
PubChem CID155331461
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate
SMILESC=C(F)/C=C1/C(=O)N(C2CCC(=O)N(COC(=O)NCC)C2=O)C/C1=C/C=C/C
InChIInChI=1S/C20H24FN3O5/c1-4-6-7-14-11-23(18(26)15(14)10-13(3)21)16-8-9-17(25)24(19(16)27)12-29-20(28)22-5-2/h4,6-7,10,16H,3,5,8-9,11-12H2,1-2H3,(H,22,28)/b6-4+,14-7-,15-10+
InChIKeyGSHNYIOSQFYEPG-HWCNQEEPSA-N
XLogP1.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate 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 [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate?
The IUPAC name of [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate (CID 155331461) is [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate?
The canonical SMILES for [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate is C=C(F)/C=C1/C(=O)N(C2CCC(=O)N(COC(=O)NCC)C2=O)C/C1=C/C=C/C.
What is the InChIKey of [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate?
The InChIKey is GSHNYIOSQFYEPG-HWCNQEEPSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-4-6-7-14-11-23(18(26)15(14)10-13(3)21)16-8-9-17(25)24(19(16)27)12-29-20(28)22-5-2/h4,6-7,10,16H,3,5,8-9,11-12H2,1-2H3,(H,22,28)/b6-4+,14-7-,15-10+.
What are the key properties of [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate?
[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate has a molecular weight of 405.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 155331461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).