[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C23H23FN2O5 — CID 23745281

IUPAC[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3ccc(F)cc3)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C23H23FN2O5/c1-14(27)31-18-11-9-17(10-12-18)25-20(28)13-19(22(25)30)26(23(2,3)4)21(29)15-5-7-16(24)8-6-15/h5-12,19H,13H2,1-4H3
InChIKeyOBZHIVBBSDBNOO-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.32
Rot. Bonds4

About [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23745281) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23745281
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3ccc(F)cc3)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C23H23FN2O5/c1-14(27)31-18-11-9-17(10-12-18)25-20(28)13-19(22(25)30)26(23(2,3)4)21(29)15-5-7-16(24)8-6-15/h5-12,19H,13H2,1-4H3
InChIKeyOBZHIVBBSDBNOO-UHFFFAOYSA-N
XLogP3.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774444
[4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23803473
4-methoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzamide
CID 23832270
N-tert-butyl-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]furan-2-carboxamide
CID 23859372
[4-[3-[cyclopropyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23888619
[4-[3-[cyclohexanecarbonyl(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830979
[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830943
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774398
N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23859411
N-cycloheptyl-4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23972519
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-tert-butylacetamide
CID 23942980

Frequently Asked Questions

What is the IUPAC name of [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23745281) is [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3ccc(F)cc3)C(C)(C)C)C2=O)cc1.
What is the InChIKey of [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is OBZHIVBBSDBNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-14(27)31-18-11-9-17(10-12-18)25-20(28)13-19(22(25)30)26(23(2,3)4)21(29)15-5-7-16(24)8-6-15/h5-12,19H,13H2,1-4H3.
What are the key properties of [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 426.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23745281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).