ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate

C21H23FN2O4 — CID 123566104

IUPACethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate
SMILESC=C(C=CC(F)=CC)C1CC(=O)N(NC(=O)c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C21H23FN2O4/c1-4-16(22)12-11-14(3)17-13-18(25)24(19(17)21(27)28-5-2)23-20(26)15-9-7-6-8-10-15/h4,6-12,17,19H,3,5,13H2,1-2H3,(H,23,26)
InChIKeyVPKDWORNODQICM-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.10
Rot. Bonds7

About ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate

ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 123566104) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate
PubChem CID123566104
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nameethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate
SMILESC=C(C=CC(F)=CC)C1CC(=O)N(NC(=O)c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C21H23FN2O4/c1-4-16(22)12-11-14(3)17-13-18(25)24(19(17)21(27)28-5-2)23-20(26)15-9-7-6-8-10-15/h4,6-12,17,19H,3,5,13H2,1-2H3,(H,23,26)
InChIKeyVPKDWORNODQICM-UHFFFAOYSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl (2R,3S)-1-(4-fluorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581357
Ethyl (2R,3S)-1-benzamido-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581365
L-Proline, N-(3-fluorobenzoyl)-, ethyl ester
CID 55005770
L-Proline, N-(4-fluorobenzoyl)-, ethyl ester
CID 61601219
L-Proline, N-(2-fluorobenzoyl)-, ethyl ester
CID 61601314
L-Proline, N-(2-fluorobenzoyl)-, propyl ester
CID 91711961
L-Proline, N-(2-fluorobenzoyl)-, isobutyl ester
CID 91711962
L-Proline, N-(4-fluorobenzoyl)-, propyl ester
CID 91711963
L-Proline, N-(4-fluorobenzoyl)-, isobutyl ester
CID 91711964
L-Proline, N-(4-fluorobenzoyl)-, butyl ester
CID 91711965
L-Proline, N-(4-fluorobenzoyl)-, pentyl ester
CID 91711966
L-Proline, N-(4-fluorobenzoyl)-, isohexyl ester
CID 91711967

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate (CID 123566104) is ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate is C=C(C=CC(F)=CC)C1CC(=O)N(NC(=O)c2ccccc2)C1C(=O)OCC.
What is the InChIKey of ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is VPKDWORNODQICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-4-16(22)12-11-14(3)17-13-18(25)24(19(17)21(27)28-5-2)23-20(26)15-9-7-6-8-10-15/h4,6-12,17,19H,3,5,13H2,1-2H3,(H,23,26).
What are the key properties of ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate?
ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 123566104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).