methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H23FN2O5 — CID 23915163

IUPACmethyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCC(=O)N(Cc1ccc(F)cc1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H23FN2O5/c1-3-4-20(27)25(14-15-5-9-17(24)10-6-15)19-13-21(28)26(22(19)29)18-11-7-16(8-12-18)23(30)31-2/h5-12,19H,3-4,13-14H2,1-2H3
InChIKeyXETYDBSYSBIKGG-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.07
Rot. Bonds7

About methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23915163) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23915163
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namemethyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCC(=O)N(Cc1ccc(F)cc1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H23FN2O5/c1-3-4-20(27)25(14-15-5-9-17(24)10-6-15)19-13-21(28)26(22(19)29)18-11-7-16(8-12-18)23(30)31-2/h5-12,19H,3-4,13-14H2,1-2H3
InChIKeyXETYDBSYSBIKGG-UHFFFAOYSA-N
XLogP3.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23859290
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 23802029
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
[4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23803473
ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23915163) is methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCCC(=O)N(Cc1ccc(F)cc1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is XETYDBSYSBIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-3-4-20(27)25(14-15-5-9-17(24)10-6-15)19-13-21(28)26(22(19)29)18-11-7-16(8-12-18)23(30)31-2/h5-12,19H,3-4,13-14H2,1-2H3.
What are the key properties of methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 426.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23915163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).