butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate

C22H24FN3O4 — CID 7548244

IUPACbutyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H24FN3O4/c1-2-3-12-30-21(28)15-4-8-17(9-5-15)24-22(29)25-18-13-20(27)26(14-18)19-10-6-16(23)7-11-19/h4-11,18H,2-3,12-14H2,1H3,(H2,24,25,29)/t18-/m0/s1
InChIKeyNFJFRVWIDXIWOK-SFHVURJKSA-N
MW413.45 g/mol
LogP3.71
Rot. Bonds7

About butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate

butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 7548244) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID7548244
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Namebutyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H24FN3O4/c1-2-3-12-30-21(28)15-4-8-17(9-5-15)24-22(29)25-18-13-20(27)26(14-18)19-10-6-16(23)7-11-19/h4-11,18H,2-3,12-14H2,1H3,(H2,24,25,29)/t18-/m0/s1
InChIKeyNFJFRVWIDXIWOK-SFHVURJKSA-N
XLogP3.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548237
butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7547371
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7543540
1-(4-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513855
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7548160
methyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7545296
methyl 4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 43969881
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564438
4-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzamide
CID 7215443
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 16819889
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 7548209

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (CID 7548244) is butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is NFJFRVWIDXIWOK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-2-3-12-30-21(28)15-4-8-17(9-5-15)24-22(29)25-18-13-20(27)26(14-18)19-10-6-16(23)7-11-19/h4-11,18H,2-3,12-14H2,1H3,(H2,24,25,29)/t18-/m0/s1.
What are the key properties of butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate has a molecular weight of 413.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 7548244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).