methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate

C22H22N2O4 — CID 17438984

IUPACmethyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H22N2O4/c1-28-22(27)18-9-4-17(5-10-18)15-23-20(25)13-8-16-6-11-19(12-7-16)24-14-2-3-21(24)26/h4-13H,2-3,14-15H2,1H3,(H,23,25)/b13-8+
InChIKeyJAWXQDIBHBXMHP-MDWZMJQESA-N
MW378.43 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate

methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate (PubChem CID 17438984) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
PubChem CID17438984
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H22N2O4/c1-28-22(27)18-9-4-17(5-10-18)15-23-20(25)13-8-16-6-11-19(12-7-16)24-14-2-3-21(24)26/h4-13H,2-3,14-15H2,1H3,(H,23,25)/b13-8+
InChIKeyJAWXQDIBHBXMHP-MDWZMJQESA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate 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

(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
(E)-3-(5-methylthiophen-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589449
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51239198
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
CID 55514251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate (CID 17438984) is methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate?
The InChIKey is JAWXQDIBHBXMHP-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-22(27)18-9-4-17(5-10-18)15-23-20(25)13-8-16-6-11-19(12-7-16)24-14-2-3-21(24)26/h4-13H,2-3,14-15H2,1H3,(H,23,25)/b13-8+.
What are the key properties of methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate?
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate is sourced from PubChem (CID 17438984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).