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

C22H24FN3O4 — CID 7547371

IUPACbutyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H24FN3O4/c1-2-3-11-30-21(28)15-7-9-17(10-8-15)24-22(29)25-18-13-20(27)26(14-18)19-6-4-5-16(23)12-19/h4-10,12,18H,2-3,11,13-14H2,1H3,(H2,24,25,29)/t18-/m1/s1
InChIKeyXLERCPMHJUXAHJ-GOSISDBHSA-N
MW413.45 g/mol
LogP3.71
Rot. Bonds7

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

butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 7547371) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID7547371
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Namebutyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H24FN3O4/c1-2-3-11-30-21(28)15-7-9-17(10-8-15)24-22(29)25-18-13-20(27)26(14-18)19-6-4-5-16(23)12-19/h4-10,12,18H,2-3,11,13-14H2,1H3,(H2,24,25,29)/t18-/m1/s1
InChIKeyXLERCPMHJUXAHJ-GOSISDBHSA-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'}

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Related Compounds

butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548244
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7543540
1-(4-acetylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215584
1-(4-fluorophenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547338
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548237
1-(3,4-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547448
N-[3-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 43970217
1-(3,4-difluorophenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547401
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969
1-(4-fluorophenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544338
1-(3-fluorophenyl)-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544332
1-(2,6-dimethylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547436

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (CID 7547371) is butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)cc1.
What is the InChIKey of butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is XLERCPMHJUXAHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-2-3-11-30-21(28)15-7-9-17(10-8-15)24-22(29)25-18-13-20(27)26(14-18)19-6-4-5-16(23)12-19/h4-10,12,18H,2-3,11,13-14H2,1H3,(H2,24,25,29)/t18-/m1/s1.
What are the key properties of butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
butyl 4-[[(3R)-1-(3-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-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 7547371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).