methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate

C23H22N2O5 — CID 23943055

IUPACmethyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
SMILESC=CCN(C(=O)Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H22N2O5/c1-3-13-24(20(26)14-16-7-5-4-6-8-16)19-15-21(27)25(22(19)28)18-11-9-17(10-12-18)23(29)30-2/h3-12,19H,1,13-15H2,2H3
InChIKeyHTQPVQQNRRSSQG-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.36
Rot. Bonds7

About methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate

methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate (PubChem CID 23943055) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
PubChem CID23943055
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
SMILESC=CCN(C(=O)Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H22N2O5/c1-3-13-24(20(26)14-16-7-5-4-6-8-16)19-15-21(27)25(22(19)28)18-11-9-17(10-12-18)23(29)30-2/h3-12,19H,1,13-15H2,2H3
InChIKeyHTQPVQQNRRSSQG-UHFFFAOYSA-N
XLogP2.36
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832241
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenoxy-N-prop-2-enylacetamide
CID 23772955
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23943061
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
CID 2958421
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23887067
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326
methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate
CID 23772653
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
methyl 4-[3-[benzyl-[(4-chlorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167439
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23915163
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate (CID 23943055) is methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate is C=CCN(C(=O)Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is HTQPVQQNRRSSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-13-24(20(26)14-16-7-5-4-6-8-16)19-15-21(27)25(22(19)28)18-11-9-17(10-12-18)23(29)30-2/h3-12,19H,1,13-15H2,2H3.
What are the key properties of methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate?
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 406.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23943055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).